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Information card for entry 2240114
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| Coordinates | 2240114.cif |
|---|---|
| Structure factors | 2240114.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-[2,4-Bis(4-methoxyphenyl)-3-azabicyclo[3.3.1]nonan-3-yl]ethanone |
|---|---|
| Formula | C24 H29 N O3 |
| Calculated formula | C24 H29 N O3 |
| SMILES | COc1ccc([C@H]2[C@@H]3C[C@H]([C@@H](c4ccc(cc4)OC)N2C(=O)C)CCC3)cc1 |
| Title of publication | Crystal structure of 1-[2,4-bis(4-methoxyphenyl)-3-azabicyclo[3.3.1]nonan-3-yl]ethanone |
| Authors of publication | Shreevidhyaa Suressh, V.; Sathya, S.; Akila, A.; Ponnuswamy, S.; Usha, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1171 - o1172 |
| a | 7.6309 ± 0.0013 Å |
| b | 17.102 ± 0.003 Å |
| c | 15.395 ± 0.002 Å |
| α | 90° |
| β | 93.886 ± 0.005° |
| γ | 90° |
| Cell volume | 2004.5 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1211 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.2003 |
| Weighted residual factors for all reflections included in the refinement | 0.2673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.855 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240114.cif 2240114.hkl |
| 181321 | 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 2/24/01. |
2240114.cif 2240114.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. |
2240114.cif 2240114.hkl |
| 125896 | 2014-10-26 | cif/ hkl/ Adding structures of 2240114 via cif-deposit CGI script. |
2240114.cif 2240114.hkl |
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Users of the data should acknowledge the original authors of the
structural data.