Crystallography Open Database

Information card for entry 4124715

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Structure parameters

Formula	C19 H26 O
Calculated formula	C19 H26 O
SMILES	O=C1[C@@]2([C@H]([C@@H]3C=C[C@]45[C@]([C@H]3CC2)(C)CC[C@@H]5C4)CC1)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	10.7638 ± 0.0003 Å
b	6.0095 ± 0.0001 Å
c	23.2033 ± 0.0006 Å
α	90°
β	93.308 ± 0.002°
γ	90°
Cell volume	1498.41 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124715.cif
170074	2015-11-06	cif/ Updating files of 4124715, 4124716, 4124717, 4124718, 4124719, 4124720, 4124721 Original log message: Adding full bibliography for 4124715--4124721.cif.	4124715.cif
169638	2015-10-22	cif/ Adding structures of 4124715 via cif-deposit CGI script.	4124715.cif