Crystallography Open Database

Information card for entry 4028650

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Structure parameters

Formula	C23 H32 O4
Calculated formula	C23 H32 O4
SMILES	O=C1C[C@H]2[C@@]3([C@@H](OC(=O)C)CCC([C@H]3CC[C@]2([C@@H]1c1cocc1)C)(C)C)C.O=C1C[C@@H]2[C@]3([C@H](OC(=O)C)CCC([C@@H]3CC[C@@]2([C@H]1c1cocc1)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	6.715 ± 0.0013 Å
b	11.402 ± 0.002 Å
c	13.724 ± 0.003 Å
α	86.58 ± 0.03°
β	86.95 ± 0.03°
γ	74.18 ± 0.03°
Cell volume	1008.4 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1318
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.235
Goodness-of-fit parameter for all reflections included in the refinement	0.937
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
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.	4028650.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4028650.cif
94849	2014-01-28	cif/ Adding structures of 4028650 via cif-deposit CGI script.	4028650.cif