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Information card for entry 2006628
Preview
Coordinates | 2006628.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | (3aα,10aα)11,11 Dibromo-6-methoxy-2,3,9,10-tetrahydro-1H,4H-3a,10a- methano[f]azulene' |
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Formula | C16 H16 Br2 O2 |
Calculated formula | C16 H16 Br2 O2 |
SMILES | C1CC[C@@]23Cc4cc(OC)ccc4C(=O)C[C@@]12C3(Br)Br.C1CC[C@]23Cc4cc(OC)ccc4C(=O)C[C@]12C3(Br)Br |
Title of publication | A Benzannulated [5.3.1] Propellanone Related to the <i>ABC</i> Ring System of Taxol^TM^ |
Authors of publication | Mackay, Maureen F.; Banwell, Martin G.; Phyland, James R. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1997 |
Journal volume | 53 |
Journal issue | 10 |
Pages of publication | 1497 - 1499 |
a | 9.411 ± 0.001 Å |
b | 10.427 ± 0.002 Å |
c | 7.93 ± 0.002 Å |
α | 104.99 ± 0.01° |
β | 103.74 ± 0.01° |
γ | 92.72 ± 0.01° |
Cell volume | 725.2 ± 0.2 Å3 |
Cell temperature | 292 ± 2 K |
Ambient diffraction temperature | 292 ± 2 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 | 0.0458 |
Residual factor for significantly intense reflections | 0.044 |
Weighted residual factors for all reflections | 0.137 |
Weighted residual factors for significantly intense reflections | 0.1327 |
Goodness-of-fit parameter for all reflections | 1.081 |
Goodness-of-fit parameter for significantly intense reflections | 1.086 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2006628.html
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