Crystallography Open Database

Information card for entry 4123283

Preview

Coordinates	4123283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 Cl F O5
Calculated formula	C22 H27 Cl F O5
SMILES	ClCC(=O)[C@]1(O)[C@@]2([C@H]([C@H]3[C@H]4[C@]5(CCC(=O)C=C5[C@H](F)C3)COCO[C@H]4C2)CC1)C
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	7.8008 ± 0.0006 Å
b	11.8602 ± 0.0008 Å
c	21.0411 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1946.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0474
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
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.	4123283.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.	4123283.cif
129862	2015-01-17	cif/ Adding structures of 4123283 via cif-deposit CGI script.	4123283.cif