Crystallography Open Database

Information card for entry 1554355

Preview

Coordinates	1554355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 O5
Calculated formula	C20 H32 O5
SMILES	OC[C@]1([C@@H]2[C@@]([C@@H]3C[C@H]4C(=C)[C@@H](O)[C@]3(C(=O)C2)[C@H](O)C4)(C)CCC1)C.O
Title of publication	Structurally diverse diterpenoids from Isodon pharicus
Authors of publication	Hu, Zheng-Xi; Xu, Hou-Chao; Hu, Kun; Liu, Miao; Li, Xiao-Nian; Li, Xing-Ren; Du, Xue; Zhang, Yong-Hui; Puno, Pema-Tenzin; Sun, Han-Dong
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	15
Pages of publication	2379
a	6.6084 ± 0.0001 Å
b	11.8396 ± 0.0002 Å
c	22.9114 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1792.61 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0305
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
237151 (current)	2019-11-24	cif/ Adding structures of 1554354, 1554355 via cif-deposit CGI script.	1554355.cif