Crystallography Open Database

Information card for entry 7245601

Preview

Coordinates	7245601.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	napalilactone
Formula	C14 H21 Cl O3
Calculated formula	C14 H21 Cl O3
SMILES	Cl[C@@H]1CC[C@@H]([C@]([C@]21OC(=O)CC2)(CC(=O)C)C)C
Title of publication	Norsesquiterpenoids from the octocoral Paralemnalia thyrsoides (Ehrenberg 1834)
Authors of publication	Phan, Gia Hung; Hu, Hao-Chun; Chang, Fang-Rong; Wen, Zhi-Hong; Chen, Jih-Jung; Chung, Hsu-Ming; Tsai, Yu-Chi; Sung, Ping-Jyun
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	43
Pages of publication	27970 - 27976
a	8.2367 ± 0.0002 Å
b	9.9002 ± 0.0003 Å
c	17.2237 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1404.51 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0621
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.159
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278295 (current)	2022-10-01	cif/ Adding structures of 7245601 via cif-deposit CGI script.	7245601.cif