Crystallography Open Database

Information card for entry 4109908

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Structure parameters

Formula	C28 H25 Br N2 O2
Calculated formula	C28 H25 Br N2 O2
SMILES	Brc1ccc(N2N=C3c4ccccc4CC[C@@]43C[C@H]2[C@@H](C4)C(=O)OCc2ccccc2)cc1
Title of publication	Enantioselective [3 + 2]-Cycloadditions Catalyzed by a Protected, Multifunctional Phosphine-Containing α-Amino Acid
Authors of publication	Bryan J. Cowen; Scott J. Miller
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10988 - 10989
a	5.5649 ± 0.0011 Å
b	14.526 ± 0.003 Å
c	27.408 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2215.5 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.1273
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109908.cif
178845	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99.	4109908.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109908.cif
58686	2012-05-29	cif/ Adding structures of 4109908 via cif-deposit CGI script.	4109908.cif