Crystallography Open Database

Information card for entry 4124718

Preview

Coordinates	4124718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H38 O6
Calculated formula	C21 H38 O6
SMILES	C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](O)C2.O
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	6.2827 ± 0.0006 Å
b	7.1127 ± 0.0006 Å
c	12.6469 ± 0.0013 Å
α	91.304 ± 0.007°
β	91.32 ± 0.007°
γ	115.381 ± 0.004°
Cell volume	510.13 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4124718.cif
169641	2015-10-22	cif/ Adding structures of 4124718 via cif-deposit CGI script.	4124718.cif