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Information card for entry 8102574
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| Coordinates | 8102574.cif |
|---|---|
| External links | ChemSpider |
| Formula | C12 H14 N2 O2 |
|---|---|
| Calculated formula | C12 H14 N2 O2 |
| SMILES | O=N(=O)c1cc2c(N3C(C2)CCCC3)cc1 |
| Title of publication | Crystal structure of 2-nitro-6,7,8,9,9a,10-hexahydropyrido[1,2-a]indole, C12H14N2O2 |
| Authors of publication | Yapi Marcellin Yapo; Aka Joseph N'gouan; Frédérica Mansilla Koblavi; Kouassi Yves Guillaumé Molou; Jules Abodou Tenon |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 1 |
| Pages of publication | 45 |
| a | 8.3327 ± 0.0003 Å |
| b | 8.6077 ± 0.0003 Å |
| c | 15.6537 ± 0.0008 Å |
| α | 90° |
| β | 99.996 ± 0.003° |
| γ | 90° |
| Cell volume | 1105.72 ± 0.08 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0979 |
| Residual factor for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections | 0.178 |
| Weighted residual factors for significantly intense reflections | 0.155 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0303 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102574.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
8102574.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102574.cif |
| 13313 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102574 via cif-deposit CGI script. |
8102574.cif |
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Users of the data should acknowledge the original authors of the
structural data.