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Information card for entry 2226810
Preview
| Coordinates | 2226810.cif |
|---|---|
| Structure factors | 2226810.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>tert</i>-Butyl 3-(8-bromo-4<i>H</i>,10<i>H</i>-1,2-oxazolo[4,3-<i>c</i>][1]benzoxepin-10-yl)-2-methyl-1<i>H</i>-indole-1-carboxylate |
|---|---|
| Formula | C25 H23 Br N2 O4 |
| Calculated formula | C25 H23 Br N2 O4 |
| SMILES | Brc1cc2C(c3nocc3COc2cc1)c1c(n(c2ccccc12)C(=O)OC(C)(C)C)C |
| Title of publication | <i>tert</i>-Butyl 3-(8-bromo-4<i>H</i>,10<i>H</i>-1,2-oxazolo[4,3-<i>c</i>][1]benzoxepin-10-yl)-2-methyl-1<i>H</i>-indole-1-carboxylate |
| Authors of publication | Trigunait, Ankur; Malathy, P.; Ramachandiran, K.; Perumal, P. T.; Gunasekaran, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o2035 |
| a | 16.0494 ± 0.0006 Å |
| b | 9.6497 ± 0.0004 Å |
| c | 16.2202 ± 0.0007 Å |
| α | 90° |
| β | 116.267 ± 0.002° |
| γ | 90° |
| Cell volume | 2252.66 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1225 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1344 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181189 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/68. |
2226810.cif 2226810.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226810.cif 2226810.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2226810.cif 2226810.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226810.cif 2226810.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. | 2226810.cif 2226810.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226810.cif 2226810.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226810.cif 2226810.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226810.cif |
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Users of the data should acknowledge the original authors of the
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