Crystallography Open Database

Information card for entry 4025931

Preview

Structure parameters

Formula	C22 H30 Br N O3
Calculated formula	C22 H30 Br N O3
SMILES	Brc1ccc(cc1)NC(=O)OC[C@H]1[C@@H]2CC[C@@H]3[C@H](CCC[C@]13OC2)C(C)C.Brc1ccc(cc1)NC(=O)OC[C@@H]1[C@H]2CC[C@H]3[C@@H](CCC[C@@]13OC2)C(C)C
Title of publication	Formal Total Synthesis of (\±)-Estrone via the Furano Diene Approach
Authors of publication	Ya-Ping Xue; Wei-Dong Z. Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	57 - 64
a	14.528 ± 0.002 Å
b	13.544 ± 0.002 Å
c	21.691 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4268.1 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1615
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.2
Weighted residual factors for all reflections included in the refinement	0.2495
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4025931.cif
178438	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59.	4025931.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025931.cif
37340	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025931 via cif-deposit CGI script.	4025931.cif