Crystallography Open Database

Information card for entry 4107583

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Structure parameters

Formula	C20 H20 Br N O5
Calculated formula	C20 H20 Br N O5
SMILES	Brc1cc2c(cc1)cc(cc2)[C@@H]1N2[C@H](CC1(C(=O)OC)C(=O)OC)CCO2
Title of publication	Stereodivergent Methodology for the Synthesis of Complex Pyrrolidines
Authors of publication	Stephen K. Jackson; Avedis Karadeolian; Alex B. Driega; Michael A. Kerr
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4196 - 4201
a	11.042 ± 0.002 Å
b	12.246 ± 0.002 Å
c	13.931 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1883.8 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0426
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	4107583.cif
178821	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 4/10/75.	4107583.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107583.cif
55269	2012-05-04	cif/ Adding structures of 4107583 via cif-deposit CGI script.	4107583.cif