Crystallography Open Database

Information card for entry 7115940

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Structure parameters

Formula	C20 H21 N O3 S
Calculated formula	C20 H21 N O3 S
SMILES	s1c(C(=O)[C@H]2[C@@H](NC(=O)OCc3ccccc3)C=C[C@H](C2)C)ccc1
Title of publication	Catalytic asymmetric Diels-Alder reactions involving aryl vinyl ketones
Authors of publication	Liman Kong; Xiaoyu Han; Peng Jiao
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	14113
a	5.7366 ± 0.0013 Å
b	10.553 ± 0.002 Å
c	30.046 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1818.9 ± 0.7 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	7115940.cif
180273	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 7/11/59.	7115940.cif
128142	2014-12-04	cif/ Adding structures of 7115940 via cif-deposit CGI script.	7115940.cif