Crystallography Open Database

Information card for entry 4124721

Preview

Coordinates	4124721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 O4
Calculated formula	C21 H30 O4
SMILES	O[C@]12[C@]([C@](O)(C(=O)C)CC2)(C)[C@H](O)C[C@H]2[C@H]1C=C[C@]13[C@@]2(CC[C@@H]3C1)C
Title of publication	Scalable C-H Oxidation with Copper: Synthesis of Polyoxypregnanes.
Authors of publication	See, Yi Yang; Herrmann, Aaron T.; Aihara, Yoshinori; Baran, Phil S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	43
Pages of publication	13776 - 13779
a	7.2496 ± 0.0001 Å
b	10.8528 ± 0.0002 Å
c	23.5068 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1849.48 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170074 (current)	2015-11-06	cif/ Updating files of 4124715, 4124716, 4124717, 4124718, 4124719, 4124720, 4124721 Original log message: Adding full bibliography for 4124715--4124721.cif.	4124721.cif
169644	2015-10-22	cif/ Adding structures of 4124721 via cif-deposit CGI script.	4124721.cif