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Information card for entry 2235920
Preview
| Coordinates | 2235920.cif |
|---|---|
| Structure factors | 2235920.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Methyl 4-benzyloxy-7-methoxy-1-methyl-1<i>H</i>-indole-2-carboxylate |
|---|---|
| Formula | C19 H19 N O4 |
| Calculated formula | C19 H19 N O4 |
| SMILES | c1ccccc1COc1ccc(c2c1cc(C(=O)OC)n2C)OC |
| Title of publication | Methyl 4-benzyloxy-7-methoxy-1-methyl-1<i>H</i>-indole-2-carboxylate |
| Authors of publication | Wang, Peng; Xing, Hualu; Liu, Yang; Xie, Wencheng; Zhao, Guisen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2480 |
| a | 7.622 ± 0.002 Å |
| b | 12.871 ± 0.004 Å |
| c | 16.928 ± 0.005 Å |
| α | 93.831 ± 0.003° |
| β | 100.158 ± 0.003° |
| γ | 93.456 ± 0.003° |
| Cell volume | 1626.6 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0652 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235920.cif 2235920.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235920.cif 2235920.hkl |
| 181281 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/59. |
2235920.cif 2235920.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235920.cif 2235920.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2235920.cif 2235920.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235920.cif 2235920.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235920.cif 2235920.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235920.cif 2235920.hkl |
| 66001 | 2012-09-06 | cif/ Adding structures of 2235920 via cif-deposit CGI script. |
2235920.cif |
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Users of the data should acknowledge the original authors of the
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