Crystallography Open Database

Information card for entry 4118203

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Structure parameters

Formula	C12 H22 Br N O5 S
Calculated formula	C12 H22 Br N O5 S
Title of publication	Modular Functionalization of Allenes to Aminated Stereotriads
Authors of publication	Christopher S. Adams; Luke A. Boralsky; Ilia A. Guzei; Jennifer M. Schomaker
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	10807 - 10810
a	13.891 ± 0.002 Å
b	10.0196 ± 0.0018 Å
c	22.79 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3172 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4118203.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4118203.cif
75725	2013-03-12	cif/ Adding structures of 4118203 via cif-deposit CGI script.	4118203.cif