Crystallography Open Database

Information card for entry 1517373

Preview

Coordinates	1517373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H50.5 N0.5 O4.5
Calculated formula	C31 H49.5 N0.5 O4.5
SMILES	O.OC(=O)CC[C@@]12[C@H](C(=C)C)CC[C@@H]3[C@@]1(C2)CC[C@]1([C@]3(CC[C@@H]1[C@@H]1CO[C@H](CC1)C(O)(C)C)C)C.N#CC
Title of publication	Lithocarpic Acids A-N, 3,4-seco-Cycloartane Derivatives from the Cupules of Lithocarpus polystachyus.
Authors of publication	Wang, Hongmin; Ning, Ruonan; Shen, Yu; Chen, Zhenhua; Li, Jinlong; Zhang, Rujun; Leng, Ying; Zhao, Weimin
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	8
Pages of publication	1910
a	16.5653 ± 0.0002 Å
b	7.6049 ± 0.0001 Å
c	23.1068 ± 0.0003 Å
α	90°
β	98.408 ± 0.001°
γ	90°
Cell volume	2879.65 ± 0.06 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1537
Weighted residual factors for all reflections included in the refinement	0.1582
Goodness-of-fit parameter for all reflections included in the refinement	0.928
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217633 (current)	2019-08-21	cif/1: Fixing Z values and formulae	1517373.cif
176729	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.	1517373.cif
123051	2014-09-06	cif/ Updating files of 1517372, 1517373, 1517374 Original log message: Adding full bibliography for 1517372--1517374.cif.	1517373.cif
122116	2014-08-18	cif/ Adding structures of 1517373 via cif-deposit CGI script.	1517373.cif