Crystallography Open Database

Information card for entry 8105462

Preview

Coordinates	8105462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 O
Calculated formula	C15 H16 O
SMILES	C1CC=C2C[C@@H]3C=C4[C@@H]5[C@@]1(OCC=C5C4)[C@H]23.C1CC=C2C[C@H]3C=C4[C@H]5[C@]1(OCC=C5C4)[C@@H]23
Title of publication	Crystal structure of (6aR,6a1S,10aS)-2,4a,6a,6a 1,9,10-hexahydro-7H-4,5-methanocyclobuta[4,5]naphtho[8a,1-b]pyran, C15H16O
Authors of publication	Zhai, Shengxian; Chen, Lunjian; 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	1347 - 1348
a	5.4371 ± 0.0007 Å
b	17.567 ± 0.002 Å
c	11.884 ± 0.0018 Å
α	90°
β	101.043 ± 0.009°
γ	90°
Cell volume	1114.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
276168 (current)	2022-06-23	cif/ Adding structures of 8105462 via cif-deposit CGI script.	8105462.cif