Crystallography Open Database

Information card for entry 4123279

Preview

Coordinates	4123279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H32 O7
Calculated formula	C21 H32 O7
SMILES	O[C@H]1C[C@]2(O)[C@@]([C@H]3C(=O)C[C@@]4(C5(OCCO5)CC[C@H]4[C@@H]3CC2)C)([C@H](O)C1)CO
Title of publication	Development of a concise synthesis of ouabagenin and hydroxylated corticosteroid analogues.
Authors of publication	Renata, Hans; Zhou, Qianghui; Dünstl, Georg; Felding, Jakob; Merchant, Rohan R.; Yeh, Chien-Hung; Baran, Phil S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	3
Pages of publication	1330 - 1340
a	9.5699 ± 0.0006 Å
b	6.8599 ± 0.0004 Å
c	14.411 ± 0.0008 Å
α	90°
β	101.48 ± 0.003°
γ	90°
Cell volume	927.13 ± 0.1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 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	0.046
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
179034 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32.	4123279.cif
130659	2015-02-04	cif/ Updating files of 4123278, 4123279, 4123280, 4123281, 4123282, 4123283, 4123284, 4123285 Original log message: Adding full bibliography for 4123278--4123285.cif.	4123279.cif
129858	2015-01-17	cif/ Adding structures of 4123279 via cif-deposit CGI script.	4123279.cif