Crystallography Open Database

Information card for entry 4029460

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Structure parameters

Formula	C12 H19 N O4
Calculated formula	C12 H19 N O4
SMILES	O=C1[C@H]2CC(CC[C@]2(O)[C@@H](N(=O)=O)CC1)(C)C.O=C1[C@@H]2CC(CC[C@@]2(O)[C@H](N(=O)=O)CC1)(C)C
Title of publication	Total Syntheses of (±)-Omphadiol and (±)-Pyxidatol C through a Cis-Fused 5,7-Carbocyclic Common Intermediate.
Authors of publication	Zhou, Lili; Yao, Yanmin; Xu, Wenbo; Liang, Guangxin
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	11
Pages of publication	5345 - 5350
a	11.119 ± 0.008 Å
b	11.175 ± 0.007 Å
c	18.547 ± 0.015 Å
α	77.91 ± 0.05°
β	84.55 ± 0.05°
γ	60.74 ± 0.03°
Cell volume	1966 ± 3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1793
Residual factor for significantly intense reflections	0.1133
Weighted residual factors for significantly intense reflections	0.2877
Weighted residual factors for all reflections included in the refinement	0.3432
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
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.	4029460.cif
178473	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94.	4029460.cif
119214	2014-07-05	cif/ Updating files of 4029460 Original log message: Adding full bibliography for 4029460.cif.	4029460.cif
114025	2014-05-21	cif/ Adding structures of 4029460 via cif-deposit CGI script.	4029460.cif