Crystallography Open Database

Information card for entry 7159141

Preview

Coordinates	7159141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H31 N O3
Calculated formula	C21 H31 N O3
SMILES	Oc1c2c(c3c(c1)C(C)(CCC3)C)CC[C@@]([C@H]2NC(=O)C)(C=C)C.O
Title of publication	20-<i>nor</i>-Isopimarane and isopimarane diterpenoids produced by <i>Aspergillus</i> sp. WT03.
Authors of publication	Tao, Qiaoqiao; Sang, Yining; Han, Tao; Zhou, Hongling; Zhang, Peng; Cai, Xiaofeng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	9
Pages of publication	1895 - 1902
a	6.7853 ± 0.0001 Å
b	9.8587 ± 0.0001 Å
c	28.5856 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1912.21 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0328
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
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
281597 (current)	2023-03-04	cif/ Updating files of 7159141, 7159142, 7159143 Original log message: Adding full bibliography for 7159141--7159143.cif.	7159141.cif
280742	2023-02-02	cif/ Adding structures of 7159141, 7159142, 7159143 via cif-deposit CGI script.	7159141.cif