Crystallography Open Database

Information card for entry 7111550

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Structure parameters

Formula	C20 H18 Cl N O3 S
Calculated formula	C20 H18 Cl N O3 S
SMILES	S(=O)(=O)(N1C/C(=C\c2ccccc2Cl)C=C(C1)C=O)c1ccc(cc1)C
Title of publication	Recent extensions of the Morita–Baylis–Hillman reaction
Authors of publication	Ma, Guang-Ning; Jiang, Jia-Jun; Shi, Min; Wei, Yin
Journal of publication	Chemical Communications
Year of publication	2009
Journal issue	37
Pages of publication	5496 - 5514
a	24.333 ± 0.005 Å
b	8.0254 ± 0.0015 Å
c	21.292 ± 0.004 Å
α	90°
β	113.925 ± 0.004°
γ	90°
Cell volume	3800.7 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1412
Residual factor for significantly intense reflections	0.1032
Weighted residual factors for significantly intense reflections	0.2926
Weighted residual factors for all reflections included in the refinement	0.3099
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111550.cif
180229	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111550.cif
96653	2014-01-29	cif/ Adding structures of 7111550 via cif-deposit CGI script.	7111550.cif