Crystallography Open Database

Information card for entry 4028648

Preview

Coordinates	4028648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H28 O2
Calculated formula	C17 H28 O2
SMILES	O=C1[C@]2(CC[C@@H]3C(CC[C@H](O)[C@]3([C@@H]2CC1)C)(C)C)C.O=C1[C@@]2(CC[C@H]3C(CC[C@@H](O)[C@@]3([C@H]2CC1)C)(C)C)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	10.878 ± 0.002 Å
b	9.082 ± 0.0018 Å
c	16.052 ± 0.003 Å
α	90°
β	105.74 ± 0.03°
γ	90°
Cell volume	1526.4 ± 0.5 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	4028648.cif
94847	2014-01-28	cif/ Adding structures of 4028648 via cif-deposit CGI script.	4028648.cif