Crystallography Open Database

Information card for entry 2006979

2006978 << 2006979 >> 2006980

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Coordinates	2006979.cif
Original IUCr paper	HTML

Structure parameters

Formula	C12 H10 Br2 O3
Calculated formula	C12 H10 Br2 O3
SMILES	Br[C@]12[C@@H]3C=C(Br)C(=O)[C@@H]3[C@H](C=C1)C12OCCO1.Br[C@@]12[C@H]3C=C(Br)C(=O)[C@H]3[C@@H](C=C1)C12OCCO1
Title of publication	<i>endo</i>-2,4-Dibromo-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,8-dione 8-Ethylene Acetal
Authors of publication	Gable, Robert W.; Lowe, David A.; Tsanaktsidis, John
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	1
Pages of publication	151 - 152
a	6.251 ± 0.0011 Å
b	8.187 ± 0.002 Å
c	11.784 ± 0.002 Å
α	91.43 ± 0.02°
β	94.74 ± 0.02°
γ	90.56 ± 0.02°
Cell volume	600.8 ± 0.2 Å³
Cell temperature	293 ± 1 K
Ambient diffraction temperature	293 ± 1 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 all reflections	0.0488
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for all reflections	0.0875
Weighted residual factors for significantly intense reflections	0.0808
Goodness-of-fit parameter for all reflections	1.073
Goodness-of-fit parameter for significantly intense reflections	1.115
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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