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Information card for entry 4025449
Preview
| Coordinates | 4025449.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H16 Br N O |
|---|---|
| Calculated formula | C18 H16 Br N O |
| SMILES | BrC1=C(N(C(=O)Cc2c1cccc2)C)c1ccc(cc1)C |
| Title of publication | Regioselective Synthesis of 3-Benzazepinones and Unexpected 5-Bromo-3-benzazepinones |
| Authors of publication | Lei Zhang; Deju Ye; Yu Zhou; Guannan Liu; Enguang Feng; Hualiang Jiang; Hong Liu |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 3671 - 3677 |
| a | 12.744 ± 0.0012 Å |
| b | 14.3064 ± 0.0014 Å |
| c | 17.7456 ± 0.0017 Å |
| α | 90° |
| β | 105.566 ± 0.002° |
| γ | 90° |
| Cell volume | 3116.7 ± 0.5 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 | 0.0774 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.869 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178433 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/54. |
4025449.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025449.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025449.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4025449.cif |
| 11240 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025449 via cif-deposit CGI script. |
4025449.cif |
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