Crystallography Open Database

Information card for entry 1554823

Preview

Coordinates	1554823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H40 O4
Calculated formula	C27 H40 O4
SMILES	OC(=O)CC[C@@]1(C2=C[C@H]3C(=C)[C@@H]([C@@H](CCC(=O)O)C)CC[C@]3([C@@H]2CC[C@H]1C(=C)C)C)C
Title of publication	Synergistic use of NMR computation and quantitative interproton distance analysis in the structural determination of neokadcoccitane A, a rearranged triterpenoid featuring an aromatic ring D from Kadsura coccinea
Authors of publication	Xu, Hou-Chao; Hu, Kun; Shi, Xiao-Huo; Tang, Jian-Wei; Li, Xiao-Nian; Sun, Han-Dong; Puno, Pema-Tenzin
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	10
Pages of publication	1619
a	8.061 ± 0.0002 Å
b	10.8588 ± 0.0002 Å
c	27.7356 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2427.77 ± 0.09 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	0.036
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
238140 (current)	2019-11-24	cif/ Adding structures of 1554823 via cif-deposit CGI script.	1554823.cif