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Information card for entry 2240027
Preview
| Coordinates | 2240027.cif |
|---|---|
| Structure factors | 2240027.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Dimethyl 3,3'-[(4-chlorophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate) |
|---|---|
| Formula | C27 H21 Cl N2 O4 |
| Calculated formula | C27 H21 Cl N2 O4 |
| SMILES | Clc1ccc(cc1)C(c1c2ccccc2[nH]c1C(=O)OC)c1c2ccccc2[nH]c1C(=O)OC |
| Title of publication | Crystal structure of dimethyl 3,3'-[(4-chlorophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate) |
| Authors of publication | Li, Yu-long; Sun, Hong-shun; Jiang, Hong; Xu, Ning; Xu, Hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 259 - 261 |
| a | 10.126 ± 0.002 Å |
| b | 11.09 ± 0.002 Å |
| c | 12.246 ± 0.002 Å |
| α | 109.58 ± 0.03° |
| β | 111.5 ± 0.03° |
| γ | 91.32 ± 0.03° |
| Cell volume | 1188.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1038 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1495 |
| Weighted residual factors for all reflections included in the refinement | 0.1768 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| 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. |
2240027.cif 2240027.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240027.cif 2240027.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. |
2240027.cif 2240027.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. |
2240027.cif 2240027.hkl |
| 124372 | 2014-09-28 | cif/ hkl/ Adding structures of 2240027 via cif-deposit CGI script. |
2240027.cif 2240027.hkl |
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Users of the data should acknowledge the original authors of the
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