Crystallography Open Database

Information card for entry 8105459

Preview

Coordinates	8105459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 O2
Calculated formula	C15 H16 O2
SMILES	[C@]123CCC=C4C[C@H]([C@@H]14)C(=O)[C@H]1[C@@H]2C(C1)=CCO3.[C@@]123CCC=C4C[C@@H]([C@H]14)C(=O)[C@@H]1[C@H]2C(C1)=CCO3
Title of publication	Crystal structure of (4aS,5S,6aS,6a1S, 10aS)-4a,5,6a,6a 1,9,10-hexahydro-7H-4,5-methanocyclobuta[4,5]naphtho[8a,1-b]pyran-6(2H)-one, C15H16O2
Authors of publication	Zhai, Shengxian; Yu, Youzhu; Niu, Yongsheng; Han, Chuchu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	6
Pages of publication	1335 - 1337
a	5.6034 ± 0.0007 Å
b	8.7105 ± 0.0011 Å
c	12.5661 ± 0.0016 Å
α	92.79 ± 0.007°
β	100.516 ± 0.007°
γ	106.105 ± 0.006°
Cell volume	576.15 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
276165 (current)	2022-06-23	cif/ Adding structures of 8105459 via cif-deposit CGI script.	8105459.cif