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Information card for entry 4114442
Preview
| Coordinates | 4114442.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H14 Cl N O |
|---|---|
| Calculated formula | C13 H14 Cl N O |
| SMILES | Clc1ccc(C(=O)N2C3CCC2CC3)cc1 |
| Title of publication | An Evaluation of Amide Group Planarity in 7-Azabicyclo[2.2.1]heptane Amides. Low Amide Bond Rotation Barrier in Solution |
| Authors of publication | Yuko Otani; Osamu Nagae; Yuji Naruse; Satoshi Inagaki; Masashi Ohno; Kentaro Yamaguchi; Gaku Yamamoto; Masanobu Uchiyama; Tomohiko Ohwada |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 15191 - 15199 |
| a | 6.842 ± 0.002 Å |
| b | 14.423 ± 0.004 Å |
| c | 11.783 ± 0.003 Å |
| α | 90° |
| β | 99.761 ± 0.004° |
| γ | 90° |
| Cell volume | 1145.9 ± 0.5 Å3 |
| Cell temperature | 163.2 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 significantly intense reflections | 0.0455 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4114442.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4114442.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114442.cif |
| 67768 | 2012-10-04 | cif/ Adding structures of 4114442 via cif-deposit CGI script. |
4114442.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.