Crystallography Open Database

Information card for entry 4127797

Preview

Coordinates	4127797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H30 O2
Calculated formula	C15 H30 O2
SMILES	O[C@H]1[C@H](CC[C@@H](C[C@@H](O)[C@H](CC1)C)C(C)C)C
Title of publication	Scalable Total Synthesis of (-)-Vinigrol.
Authors of publication	Yu, Xuerong; Xiao, Lianghong; Wang, Zechun; Luo, Tuoping
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	8
Pages of publication	3440 - 3443
a	28.5768 ± 0.0002 Å
b	28.5768 ± 0.0002 Å
c	9.68441 ± 0.00009 Å
α	90°
β	90°
γ	120°
Cell volume	6849.06 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
255262 (current)	2020-08-12	cif/4 Fixing Z values and formulae	4127797.cif
220968	2019-11-02	cif/ Adding structures of 4127797 via cif-deposit CGI script.	4127797.cif