In the title compound, C11H10ClNO2· H2O, the organic molecule is roughly planar (r.m.s. deviation = 0.074 Å). In the crystal structure, molecues are linked by O-H⋯O and O-H⋯N hydrogen bonds and weak C-H⋯π and π-π inter-actions [centroid-centroid distance = 3.578 (3) Å] consolidate the packing. A short Cl⋯O contact [3.147 (3) Å] is also observed.

Mohana Roopan S

Department of Chemistry

School of Advanced Sciences

Vellore Campus

Nawaz Khan F

Kumar A.S

Hathwar V.R

Akkurt M.

Fulltext

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VIT University

(2-Chloro-8-meth-oxy-quinolin-3-yl)methanol monohydrate.

Acta Crystallographica Section E Structure Reports Online

The title compound, C11H10ClNO, is close to being planar (r.m.s deviation for the non-H atoms = 0.026 Å). In the crystal, molecules are linked by O-H⋯O hydrogen bonds, generating C(2) chains, and weak C-H⋯π inter-actions and aromatic π-π stacking inter-actions [centroid-centroid distance = 3.713 (3) Å] help to consolidate the structure.

(2-Chloro-6-methylquinolin-3-yl)methanol

The molecule of title compound, C11H10ClNO, is close to being planar (r.m.s deviation for the non-H atoms = 0.017 Å). In the crystal, molecules inter-act by way of O-H⋯O hydrogen bonds, generating C(2) chains propagating in [010]. The crystal structure is consolidated by C-H⋯π inter-actions and aromatic π-π stacking inter-actions [centroid-centroid distance = 3.661 (2) Å].

(2-Chloro-8-methylquinolin-3-yl)methanol

All the non-H atoms of the title compound, C11H 10ClNO2, are roughly coplanar (r.m.s. deviation = 0.058 Å). In the crystal, adjacent mol-ecules are linked by an O-H⋯N hydrogen bond, generating chains running along the a axis.

2-Chloro-3-hydroxymethyl-6-methoxyquinoline

All non-H atoms of the title compound, C12H12ClNO, are co-planar (r.m.s. deviation = 0.055 Å). The hydroxy H atom is disordered over two positions of equal occupancy. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, generating zigzag chains running along the b axis.

2-Chloro-3-hydroxymethyl-7,8-dimethylquinoline

The quinoline fused-ring system of the title compound, C11H 8ClNO2, is planar (r.m.s. deviation = 0.0095 Å); the formyl group is slightly bent out of this plane [C- C- C- O torsion angles =-2.4 (3) and 175.9 (2)°].

2-Chloro-6-methoxyquinoline-3-carbaldehyde

The benzo[h]quinolinyl fused-ring of the title compound, C 14H8ClNO, is planar (r.m.s. deviation = 0.016 Å); the formyl group is slightly bent out of the plane [the C- C- C- O torsion angle is 10.7 (4)°].

2-Chlorobenzo[h]quinoline-3-carbaldehyde

<jats:p>An account is given of the development of the<jats:italic>SHELX</jats:italic>system of computer programs from<jats:italic>SHELX</jats:italic>-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in<jats:italic>SHELX</jats:italic>, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long.<jats:italic>SHELXL</jats:italic>is the most widely used program for small-molecule refinement and<jats:italic>SHELXS</jats:italic>and<jats:italic>SHELXD</jats:italic>are often employed for structure solution despite the availability of objectively superior programs.<jats:italic>SHELXL</jats:italic>also finds a niche for the refinement of macromolecules against high-resolution or twinned data;<jats:italic>SHELXPRO</jats:italic>acts as an interface for macromolecular applications.<jats:italic>SHELXC</jats:italic>,<jats:italic>SHELXD</jats:italic>and<jats:italic>SHELXE</jats:italic>are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for<jats:italic>high-throughput</jats:italic>phasing. This paper could serve as a general literature citation when one or more of the open-source<jats:italic>SHELX</jats:italic>programs (and the Bruker AXS version<jats:italic>SHELXTL</jats:italic>) are employed in the course of a crystal-structure determination.</jats:p>

Journal	Acta Crystallographica Section E Structure Reports Online
Publisher	International Union of Crystallography (IUCr)
ISSN	16005368
Open Access	Yes