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Information card for entry 2241383
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Coordinates | 2241383.cif |
---|---|
Structure factors | 2241383.hkl |
Original IUCr paper | HTML |
Common name | benzobicyclon |
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Chemical name | 3-(2-Chloro-4-mesylbenzoyl)-4-(phenylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one |
Formula | C22 H19 Cl O4 S2 |
Calculated formula | C22 H19 Cl O4 S2 |
SMILES | Clc1cc(S(=O)(=O)C)ccc1C(=O)C1=C(Sc2ccccc2)[C@H]2C[C@H](CC2)C1=O.Clc1cc(S(=O)(=O)C)ccc1C(=O)C1=C(Sc2ccccc2)[C@@H]2C[C@@H](CC2)C1=O |
Title of publication | Crystal structure of benzobicyclon |
Authors of publication | Kang, Gihaeng; Kim, Jineun; Lim, Hansu; Kim, Tae Ho |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 12 |
Pages of publication | o1035 |
a | 15.5111 ± 0.0008 Å |
b | 10.7218 ± 0.0006 Å |
c | 12.0169 ± 0.0006 Å |
α | 90° |
β | 91.449 ± 0.003° |
γ | 90° |
Cell volume | 1997.85 ± 0.18 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
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 | 0.079 |
Residual factor for significantly intense reflections | 0.053 |
Weighted residual factors for significantly intense reflections | 0.1298 |
Weighted residual factors for all reflections included in the refinement | 0.1424 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241383.cif 2241383.hkl |
171464 | 2015-12-13 | cif/ hkl/ Adding structures of 2241383 via cif-deposit CGI script. |
2241383.cif 2241383.hkl |
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Users of the data should acknowledge the original authors of the
structural data.