Crystallography Open Database

Information card for entry 1563592

Preview

Coordinates	1563592.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H50 O7
Calculated formula	C39 H50 O7
SMILES	o1c2C[C@]3([C@H](C(c2cc1c1ccccc1)(C)C)C[C@@H](O)[C@@]1([C@@H]3C=C[C@]23[C@]1(CC[C@H]2[C@@]1(O)C(=O)O[C@H](C1)/C=C(CO)\C)C3)C)C.OC
Title of publication	Discovery of Four Modified Classes of Triterpenoids Delineated a Metabolic Cascade: Compound Characterization and Biomimetic Synthesis
Authors of publication	Zhou, Bin; Gao, Xinhua; Zhang, Minmin; Zheng, Chengyu; Liu, Hongchun; Yue, Jian-Min
Journal of publication	Chemical Science
Year of publication	2021
a	10.349 ± 0.0002 Å
b	43.8716 ± 0.0009 Å
c	7.7286 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3508.99 ± 0.13 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.02 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266581 (current)	2021-06-20	cif/ Adding structures of 1563591, 1563592 via cif-deposit CGI script.	1563592.cif