Crystallography Open Database

Information card for entry 1504456

Preview

Coordinates	1504456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H39 Br O5
Calculated formula	C32 H39 Br O5
SMILES	Brc1ccc(C(=O)O[C@H]2CC=C3[C@@H]4C(=CC(=O)[C@H](C2)C3)[C@H]2[C@](CC4)([C@H](CC2)[C@](O)(C)/C=C/[C@@H](O)C)C)cc1
Title of publication	Unusual C25 steroid isomers with bicyclo[4.4.1]A/B rings from a volcano ash-derived fungus Penicillium citrinum.
Authors of publication	Du, Lin; Zhu, Tianjiao; Fang, Yuchun; Gu, Qianqun; Zhu, Weiming
Journal of publication	Journal of natural products
Year of publication	2008
Journal volume	71
Journal issue	8
Pages of publication	1343 - 1351
a	9.801 ± 0.004 Å
b	11.207 ± 0.004 Å
c	26.272 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2885.7 ± 1.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.1059
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504456.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504456.cif
42075	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504456 via cif-deposit CGI script.	1504456.cif