Crystallography Open Database

Information card for entry 1515600

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Structure parameters

Formula	C22 H20 Br N O5 S
Calculated formula	C22 H20 Br N O5 S
SMILES	Brc1ccc(C(=O)O[C@]23[C@@H](N(S(=O)(=O)c4ccc(cc4)C)CC3)CC(=O)C=C2)cc1
Title of publication	Desymmetrization of cyclohexadienones via cinchonine derived thiourea-catalyzed enantioselective aza-Michael reaction and total synthesis of (-)-Mesembrine
Authors of publication	Gu, Qing; You, Shu-Li
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	8
Pages of publication	1519
a	10.3614 ± 0.0008 Å
b	11.1748 ± 0.0009 Å
c	18.7204 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2167.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0829
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	0.848
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515600.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515600.cif
111877	2014-04-28	cif/ Adding structures of 1515600 via cif-deposit CGI script.	1515600.cif