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Information card for entry 2228993
Preview
Coordinates | 2228993.cif |
---|---|
Structure factors | 2228993.hkl |
Original IUCr paper | HTML |
Chemical name | Methyl 3-(4-fluorophenyl)-1-methyl-1,2,3,3a,4,9b- hexahydrochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate |
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Formula | C20 H20 F N O3 |
Calculated formula | C20 H20 F N O3 |
SMILES | COC(=O)[C@]12COc3ccccc3[C@H]1N(C[C@H]2c1ccc(F)cc1)C.COC(=O)[C@@]12COc3ccccc3[C@@H]1N(C[C@@H]2c1ccc(F)cc1)C |
Title of publication | Methyl 3-(4-fluorophenyl)-1-methyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate |
Authors of publication | Chitra Devi, G.; Bhaskaran, Sundari; Usha, G.; Murugan, G.; Bakthadoss, M. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 2 |
Pages of publication | o349 |
a | 10.4519 ± 0.0004 Å |
b | 20.6778 ± 0.0008 Å |
c | 7.8508 ± 0.0003 Å |
α | 90° |
β | 91.535 ± 0.002° |
γ | 90° |
Cell volume | 1696.12 ± 0.11 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0743 |
Residual factor for significantly intense reflections | 0.0447 |
Weighted residual factors for significantly intense reflections | 0.169 |
Weighted residual factors for all reflections included in the refinement | 0.2189 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.806 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2228993.html
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Users of the data should acknowledge the original authors of the
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