Crystallography Open Database

Information card for entry 4109830

Preview

Structure parameters

Formula	C19 H24 O3
Calculated formula	C19 H24 O3
SMILES	c1c(ccc2c1CCC/C2=C\C[C@]1([C@H](CCC1=O)O)C)OC
Title of publication	Conversion of Torgov's Synthesis of Estrone into a Highly Enantioselective and Efficient Process
Authors of publication	Ying-Yeung Yeung; Rong-Jie Chein; E. J. Corey
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10346 - 10347
a	6.0259 ± 0.0009 Å
b	8.3222 ± 0.0013 Å
c	16.08 ± 0.003 Å
α	90°
β	98.31 ± 0.002°
γ	90°
Cell volume	797.9 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4109830.cif
178844	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 4/10/98.	4109830.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109830.cif
58608	2012-05-29	cif/ Adding structures of 4109830 via cif-deposit CGI script.	4109830.cif