Crystallography Open Database

Information card for entry 1507806

Preview

Coordinates	1507806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H52 O5
Calculated formula	C32 H51 O5
SMILES	O[C@H]1CCC2=C(C1(C)C)C[C@H](O)[C@@H]1C2=CC[C@]2([C@]1(CC[C@@]1([C@@H]2[C@H](O)C[C@H]1C(C)C)CO)C)C.O=C(C)C
Title of publication	Structure and Bioassay of Triterpenoids and Steroids Isolated from Sinocalamus affinis.
Authors of publication	Xiong, Liang; Zhu, Mei; Zhu, Chenggeng; Lin, Sheng; Yang, Yongchun; Shi, Jiangong
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	6
Pages of publication	1160 - 1166
a	14.374 ± 0.006 Å
b	7.464 ± 0.006 Å
c	15.053 ± 0.007 Å
α	90°
β	116.024 ± 0.008°
γ	90°
Cell volume	1451.3 ± 1.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0555
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1391
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1507806.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507806.cif
62298	2012-07-07	cif/ Adding structures of 1507806 via cif-deposit CGI script.	1507806.cif