Crystallography Open Database

Information card for entry 4028649

Preview

Coordinates	4028649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H30 O3
Calculated formula	C19 H30 O3
SMILES	O([C@H]1CCC([C@@H]2[C@@]1([C@@H]1CCC(=O)[C@@]1(CC2)C)C)(C)C)C(=O)C.O([C@@H]1CCC([C@H]2[C@]1([C@H]1CCC(=O)[C@]1(CC2)C)C)(C)C)C(=O)C
Title of publication	Synthesis of the BCDE Molecular Fragment of Azadiradione Mediated by Titanocene(III)
Authors of publication	A. Fernández-Mateos; S. Encinas Madrazo; P. Herrero Teijón; R. Rabanedo Clemente; R. Rubio González; F. Sanz González
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9571 - 9578
a	6.327 ± 0.0013 Å
b	16.604 ± 0.003 Å
c	16.389 ± 0.003 Å
α	90°
β	96.42 ± 0.03°
γ	90°
Cell volume	1710.9 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1897
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	0.71
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4028649.cif
94848	2014-01-28	cif/ Adding structures of 4028649 via cif-deposit CGI script.	4028649.cif