Crystallography Open Database

Information card for entry 1543022

Preview

Structure parameters

Formula	C20 H24 O4
Calculated formula	C20 H24 O4
SMILES	O1[C@@H]2[C@@H]3[C@@H]4[C@](C1=O)([C@@H](C2)C)CC[C@@]12[C@@H]4[C@@H](C(=C[C@H](OC2=O)C1)C)C3
Title of publication	Mannolides A-C with an Intact Diterpenoid Skeleton Providing Insights on the Biosynthesis of Antitumor Cephalotaxus Troponoids.
Authors of publication	Ni, Gang; Zhang, Hua; Fan, Yao-Yue; Liu, Hong-Chun; Ding, Jian; Yue, Jian-Min
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	8
Pages of publication	1880 - 1883
a	7.1625 ± 0.0002 Å
b	7.788 ± 0.0002 Å
c	28.9103 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1612.66 ± 0.07 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.036
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543022.cif
182530	2016-05-04	cif/ Updating files of 1543021, 1543022, 1543023, 1543024, 1543025 Original log message: Adding full bibliography for 1543021--1543025.cif.	1543022.cif
181485	2016-04-05	cif/ Adding structures of 1543022 via cif-deposit CGI script.	1543022.cif