Crystallography Open Database

Information card for entry 8104867

Preview

Coordinates	8104867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H58 O6.5
Calculated formula	C34 H56 O6
SMILES	O([C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C[C@@H](OC(=O)C)[C@H]2[C@]1(CC[C@@H]2[C@@]1(O[C@H](CC1)C(O)(C)C)C)C)C)C)C(=O)C
Title of publication	The crystal structure of (3S,12R,20R,24R)-3,12-diacetyl-20,24-epoxy-dammarane-3,12,25–triol–ethyl acetate (4/1), C34H56O6⋅ 0.25(C4H8O2)
Authors of publication	Zhao, Ruo-Lin; Wang, Hui-Yun; Wang, Xiao-Hui; Luan, Ming-Zhu; Zhao, Feng-Lan; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	7 - 9
a	8.17152 ± 0.00014 Å
b	17.6728 ± 0.0003 Å
c	23.1916 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3349.18 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273981 (current)	2022-03-25	cif/ Adding structures of 8104867 via cif-deposit CGI script.	8104867.cif