Crystallography Open Database

Information card for entry 2009039

2009038 << 2009039 >> 2009040

Preview

Coordinates	2009039.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	7-Bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione
Formula	C12 H17 Br O2
Calculated formula	C12 H17 Br O2
SMILES	Br[C@H]1[C@@H]2CCC[C@H]2C(=O)C[C@H](CC1=O)C.Br[C@@H]1[C@H]2CCC[C@@H]2C(=O)C[C@@H](CC1=O)C
Title of publication	4-Methylbicyclo[6.3.0]undecane-2,6-dione, (I), 7-bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (II), 7-acetonyl-4-methylbicyclo[6.3.0]undecane-2,6-dione, (III), and 8-methyltricyclo[9.3.0.0^2,6^]tetradec-5-ene-4,10-dione, (IV)
Authors of publication	Umehara, Misao; Hosomi, Hiroyuki; Ohba, Shigeru
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	10
Pages of publication	1721 - 1725
a	7.442 ± 0.001 Å
b	14.747 ± 0.003 Å
c	5.586 ± 0.002 Å
α	92.84 ± 0.02°
β	101.39 ± 0.02°
γ	87.87 ± 0.02°
Cell volume	600 ± 0.3 Å³
Cell temperature	298 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.049
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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