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Information card for entry 2240091
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| Coordinates | 2240091.cif |
|---|---|
| Structure factors | 2240091.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Benzyl-4-(4-bromophenyl)-2-imino-1,2,5,6,7,8,9,10-octahydrocycloocta[<i>b</i>]pyridine-3-carbonitrile |
|---|---|
| Formula | C25 H24 Br N3 |
| Calculated formula | C25 H24 Br N3 |
| SMILES | c1(c(c(c2c(CCCCCC2)n1Cc1ccccc1)c1ccc(cc1)Br)C#N)=N |
| Title of publication | Isotypic crystal structures of 1-benzyl-4-(4-bromophenyl)-2-imino-1,2,5,6,7,8,9,10-octahydrocycloocta[<i>b</i>]pyridine-3-carbonitrile and 1-benzyl-4-(4-fluorophenyl)-2-imino-1,2,5,6,7,8,9,10-octahydrocycloocta[<i>b</i>]pyridine-3-carbonitrile |
| Authors of publication | Nagalakshmi, R. A.; Suresh, J.; Maharani, S.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 344 - 347 |
| a | 10.2103 ± 0.0003 Å |
| b | 10.7643 ± 0.0004 Å |
| c | 11.6942 ± 0.0004 Å |
| α | 101.074 ± 0.001° |
| β | 106.726 ± 0.001° |
| γ | 115.058 ± 0.001° |
| Cell volume | 1039.46 ± 0.06 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 | 0.048 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240091.cif 2240091.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. |
2240091.cif 2240091.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. |
2240091.cif 2240091.hkl |
| 125558 | 2014-10-19 | cif/ hkl/ Adding structures of 2240091, 2240092 via cif-deposit CGI script. |
2240091.cif 2240091.hkl |
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