Crystallography Open Database

Information card for entry 7061777

Preview

Coordinates	7061777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H46 O4
Calculated formula	C30 H46 O4
SMILES	OC(=O)[C@@]12[C@H](C3=CC[C@@H]4[C@@]5([C@@H](CC[C@]4([C@@]3(CC2)C)C)[C@@]([C@H](O)CC5)(C=O)C)C)CC(C)(CC1)C
Title of publication	Six new triterpenoids with anti-inflammatory activity from Gypsophila oldhamiana
Authors of publication	Sun, Haoyi; Zhao, Tingting; Liu, Lei; Mu, Xiaodong; Sun, Jingyong
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	37
Pages of publication	17834 - 17840
a	7.4419 ± 0.0007 Å
b	11.3693 ± 0.0011 Å
c	14.9985 ± 0.0014 Å
α	90°
β	93.505 ± 0.007°
γ	90°
Cell volume	1266.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1795
Residual factor for significantly intense reflections	0.1099
Weighted residual factors for significantly intense reflections	0.2523
Weighted residual factors for all reflections included in the refinement	0.3047
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
278436 (current)	2022-10-07	cif/ Updating files of 7061777 Original log message: Adding full bibliography for 7061777.cif.	7061777.cif
277570	2022-09-02	cif/ Adding structures of 7061777 via cif-deposit CGI script.	7061777.cif