Crystallography Open Database

Information card for entry 4124716

Preview

Coordinates	4124716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H42 F3 N O4 S
Calculated formula	C26 H42 F3 N O4 S
SMILES	O=C1[C@]2(CC[C@@H]3[C@]4(CC[C@H]([N+](CC)(CC)CC)CC4=CC[C@H]3[C@@H]2CC1)C)C.S(=O)(=O)([O-])C(F)(F)F
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	13.155 ± 0.003 Å
b	8.548 ± 0.002 Å
c	23.428 ± 0.006 Å
α	90°
β	100.599 ± 0.008°
γ	90°
Cell volume	2589.5 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
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.	4124716.cif
169639	2015-10-22	cif/ Adding structures of 4124716 via cif-deposit CGI script.	4124716.cif