Crystallography Open Database

Information card for entry 1503378

Preview

Coordinates	1503378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H36 Br O5 P
Calculated formula	C25 H36 Br O5 P
SMILES	Brc1ccc(OC)cc1CC[C@@H]([C@@H]1CCC(=O)[C@@]1(C)CC=C)/C=C/P(=O)(OCC)OCC.Brc1ccc(OC)cc1CC[C@H]([C@H]1CCC(=O)[C@]1(C)CC=C)/C=C/P(=O)(OCC)OCC
Title of publication	A novel, versatile D‒>BCD steroid construction strategy, illustrated by the enantioselective total synthesis of estrone.
Authors of publication	Foucher, Vincent; Guizzardi, Benedetta; Groen, Marinus B.; Light, Mark; Linclau, Bruno
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	680 - 683
a	35.9751 ± 0.0006 Å
b	11.4216 ± 0.0002 Å
c	13.04 ± 0.0002 Å
α	90°
β	102.239 ± 0.001°
γ	90°
Cell volume	5236.27 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1068
Residual factor for significantly intense reflections	0.0875
Weighted residual factors for significantly intense reflections	0.1519
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	3.145
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503378.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503378.cif
37252	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503378 via cif-deposit CGI script.	1503378.cif