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Information card for entry 8102733
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| Coordinates | 8102733.cif |
|---|---|
| External links | ChemSpider |
| Formula | C14 H18 N2 O3 |
|---|---|
| Calculated formula | C14 H18 N2 O3 |
| SMILES | N([C@@H]1CCCCNC1=O)C(=O)OCc1ccccc1 |
| Title of publication | Crystal structure of (R)-benzyl 2-oxoazepan-3-ylcarbamate, C14H18N2O3 |
| Authors of publication | Xue-Kui Xia; Yong-Gang Zhang; Xin Liu; Wen-Peng Yuan; Mian-Song Zhang; Xiao-Jun Wang; Xiu-Mei Meng; Chang-Heng Liu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 2 |
| Pages of publication | 387 |
| a | 7.396 ± 0.0014 Å |
| b | 11.492 ± 0.002 Å |
| c | 16.03 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1362.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.0796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102733.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102733.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102733.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102733.cif |
| 13472 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102733 via cif-deposit CGI script. |
8102733.cif |
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Users of the data should acknowledge the original authors of the
structural data.