Crystallography Open Database

Information card for entry 7058315

Preview

Coordinates	7058315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H60 N12 O12
Calculated formula	C40 H60 N12 O12
Title of publication	Secondary compounds in the catalytic hydrogenation of enone and allylic alcohol prostaglandin intermediates: isolation, characterization, and X-ray crystallography
Authors of publication	Tănase, Constantin I.; Cocu, Florea; Drăghici, Constantin; Hanganu, Anamaria; Pintilie, Lucia; Maganu, Maria; Munteanu, Cristian V. A.; Shova, Sergiu
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	20
Pages of publication	7582
a	6.6116 ± 0.0002 Å
b	12.1182 ± 0.0005 Å
c	15.0179 ± 0.0007 Å
α	110.945 ± 0.004°
β	98.955 ± 0.003°
γ	92.334 ± 0.003°
Cell volume	1103.97 ± 0.08 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
224858 (current)	2019-11-08	cif/ Updating files of 7058315, 7058316 Original log message: Adding full bibliography for 7058315--7058316.cif.	7058315.cif
214712	2019-04-20	cif/ Adding structures of 7058315, 7058316 via cif-deposit CGI script.	7058315.cif