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Information card for entry 2240058
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| Coordinates | 2240058.cif |
|---|---|
| Structure factors | 2240058.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 3-phenyl-1,3,4,5-tetrahydro-2-benzoxepine-4-carboxylate |
|---|---|
| Formula | C19 H18 N2 O3 |
| Calculated formula | C19 H18 N2 O3 |
| SMILES | c12ccccc1n1C[C@@H](C(=O)OC)[C@H](c3ccccc3)OCc1n2.c12ccccc1n1C[C@H](C(=O)OC)[C@@H](c3ccccc3)OCc1n2 |
| Title of publication | Crystal structures of methyl 3-phenyl-4,5-dihydro-1<i>H</i>,3<i>H</i>-benzo[4,5]imidazo[2,1-<i>c</i>][1,4]oxazepine-4-carboxylate and methyl 1-methyl-3-phenyl-4,5-dihydro-1<i>H</i>,3<i>H</i>-benzo[4,5]imidazo[2,1-<i>c</i>][1,4]oxazepine-4-carboxylate |
| Authors of publication | Govindaraj, J.; Raja, R.; Suresh, M.; Raghunathan, R.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 316 - 318 |
| a | 9.9238 ± 0.0013 Å |
| b | 7.3322 ± 0.001 Å |
| c | 23.028 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1675.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240058.cif 2240058.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240058.cif 2240058.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240058.cif 2240058.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240058.cif 2240058.hkl |
| 125122 | 2014-10-09 | cif/ hkl/ Adding structures of 2240058, 2240059 via cif-deposit CGI script. |
2240058.cif 2240058.hkl |
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Users of the data should acknowledge the original authors of the
structural data.