Crystallography Open Database

Information card for entry 1508331

Preview

Coordinates	1508331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 O4
Calculated formula	C30 H48 O4
SMILES	OC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2[C@]23[C@H](O)C[C@H]4[C@]([C@@]2(CC1)C3)(CC[C@@H]1[C@@]4(CC[C@@H](C1(C)C)O)C)C)C)C
Title of publication	Ilelic Acids A and B, Two Unusual Triterpenes with a Seven-Membered Ring from Ilex latifolia.
Authors of publication	Wang, Cun-Qin; Wang, Lei; Fan, Chun-Lin; Zhang, Dong-Mei; Huang, Xiao-Jun; Jiang, Ren-Wang; Bai, Liang-Liang; Shi, Jun-Min; Wang, Ying; Ye, Wen-Cai
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	4102 - 4105
a	11.1066 ± 0.0001 Å
b	8.9337 ± 0.0001 Å
c	13.772 ± 0.0002 Å
α	90°
β	100.615 ± 0.001°
γ	90°
Cell volume	1343.11 ± 0.03 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0508
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
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.	1508331.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508331.cif
66312	2012-09-09	cif/ Adding structures of 1508331 via cif-deposit CGI script.	1508331.cif