Crystallography Open Database

Information card for entry 1563591

Preview

Coordinates	1563591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H48 O5
Calculated formula	C38 H48 O5
SMILES	O[C@@H]1C[C@H]2C(C(=CC[C@@]2([C@@H]2[C@@]1([C@@]13[C@@](C=C2)([C@@H](CC1)[C@H]1C(=O)O[C@H]([C@@H]1O)/C=C(/CO)C)C3)C)C)/C=C/c1ccccc1)(C)C
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	46.6254 ± 0.0009 Å
b	6.7239 ± 0.0001 Å
c	10.3609 ± 0.0002 Å
α	90°
β	96.127 ± 0.001°
γ	90°
Cell volume	3229.63 ± 0.1 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.98 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1514
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1563591.cif