Crystallography Open Database

Information card for entry 4110828

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Structure parameters

Formula	C21 H22 Br N O4 S
Calculated formula	C21 H22 Br N O4 S
SMILES	N1([C@H]([C@H](/C(=C/C)C1)OC(=O)c1ccc(cc1)Br)C)S(=O)(=O)c1ccc(cc1)C
Title of publication	Highly Enantioselective Reductive Cyclization of Acetylenic Aldehydes via Rhodium Catalyzed Asymmetric Hydrogenation
Authors of publication	Jong Uk Rhee; Michael J. Krische
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	10674 - 10675
a	5.9234 ± 0.0001 Å
b	16.2878 ± 0.0003 Å
c	21.0361 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2029.55 ± 0.06 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0539
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4110828.cif
178879	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/08.	4110828.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110828.cif
59680	2012-06-13	cif/ Adding structures of 4110828 via cif-deposit CGI script.	4110828.cif