Crystallography Open Database

Information card for entry 1501802

Preview

Coordinates	1501802.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H46 O4 S
Calculated formula	C30 H46 O4 S
SMILES	O[C@H]1[C@@]2(O)C(=C3[C@](C1)([C@H](CC3)[C@H](C)/C=C/[C@@H](C(C)C)C)C)C=CC1=CC(=O)CC[C@]21C.S(=O)(C)C
Title of publication	A highly conjugated dihydroxylated C28 steroid from a myxobacterium.
Authors of publication	Gawas, Dnyaneshwar; Garcia, Ronald; Huch, Volker; Müller, Rolf
Journal of publication	Journal of natural products
Year of publication	2011
Journal volume	74
Journal issue	5
Pages of publication	1281 - 1283
a	11.5246 ± 0.0011 Å
b	5.8509 ± 0.0006 Å
c	42.613 ± 0.004 Å
α	90°
β	93.203 ± 0.009°
γ	90°
Cell volume	2868.9 ± 0.5 Å³
Cell temperature	152 ± 2 K
Ambient diffraction temperature	152 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.1385
Residual factor for significantly intense reflections	0.1174
Weighted residual factors for significantly intense reflections	0.2733
Weighted residual factors for all reflections included in the refinement	0.2785
Goodness-of-fit parameter for all reflections included in the refinement	2.395
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1501802.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501802.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501802.cif
35156	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501802 via cif-deposit CGI script.	1501802.cif