Crystallography Open Database

Information card for entry 7216282

Preview

Coordinates	7216282.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	7-Chloro-4-formylcoumarin
Chemical name	7-Chloro-4-formylcoumarin
Formula	C10 H5 Cl O3
Calculated formula	C10 H5 Cl O3
SMILES	Clc1ccc2c(cc(=O)oc2c1)C=O
Title of publication	Molecular self-assembly: 4-formylcoumarins as versatile skeletons for complementary multipoint association via weak (C?H?O, C?H?F and C?X?O?C) interactions
Authors of publication	Moorthy, J. Narasimha; Venkatakrishnan, P.; Singh, Ashutosh S.
Journal of publication	CrystEngComm
Year of publication	2003
Journal volume	5
Journal issue	92
Pages of publication	507
a	7.984 ± 0.002 Å
b	5.939 ± 0.001 Å
c	18.452 ± 0.002 Å
α	90°
β	101.333 ± 0.005°
γ	90°
Cell volume	857.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1763
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180493 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62.	7216282.cif
115351	2014-06-03	cif/ Adding structures of 7216280, 7216281, 7216282, 7216283, 7216284, 7216285 via cif-deposit CGI script.	7216282.cif