Crystallography Open Database

Information card for entry 1557322

Preview

Coordinates	1557322.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6-Bromo-1,4,4,7,7-pentamethylbicyclo[3.3.0]octan-3-one
Formula	C13 H21 Br O
Calculated formula	C13 Br O
SMILES	Br[C@H]1[C@H]2[C@](CC(=O)C2(C)C)(CC1(C)C)C.Br[C@@H]1[C@@H]2[C@@](CC(=O)C2(C)C)(CC1(C)C)C
Title of publication	A Facile Formation of the Tricyclo[3.3.0.0(2,4)]octane Ring System
Authors of publication	Stenstrom, Yngve; Romming, Christian; Skattebol, Lars
Journal of publication	Acta Chemica Scandinavica
Year of publication	1997
Journal volume	51
Pages of publication	1134 - 1137
a	12.3752 ± 0.0004 Å
b	14.4445 ± 0.0004 Å
c	15.3662 ± 0.0005 Å
α	90°
β	106.15 ± 0.01°
γ	90°
Cell volume	2638.37 ± 0.19 Å³
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.1107
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
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
248226 (current)	2020-02-17	cif/ Adding structures of 1557322 via cif-deposit CGI script.	1557322.cif