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Information card for entry 8106560
Preview
| Coordinates | 8106560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H9 N O2 |
|---|---|
| Calculated formula | C10 H9 N O2 |
| SMILES | O=C(OC)c1[nH]c2c(c1)cccc2 |
| Title of publication | Crystal structure of methyl 1H-indole-2-carboxylate, C10H9NO2 |
| Authors of publication | Almutairi, Maha S.; Ghabbour, Hazem A.; Attia, Mohamed I. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 3 |
| Pages of publication | 431 - 432 |
| a | 5.6463 ± 0.0006 Å |
| b | 21.47 ± 0.003 Å |
| c | 7.3961 ± 0.0009 Å |
| α | 90° |
| β | 112.015 ± 0.004° |
| γ | 90° |
| Cell volume | 831.23 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0708 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280549 (current) | 2023-01-24 | cif/ Adding structures of 8106560 via cif-deposit CGI script. |
8106560.cif |
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Users of the data should acknowledge the original authors of the
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