Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237185
Preview
| Coordinates | 2237185.cif |
|---|---|
| Structure factors | 2237185.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Cyano-<i>N</i>-ethylspiro[chromene-2,4'-piperidine]-1'-carboxamide |
|---|---|
| Formula | C17 H19 N3 O2 |
| Calculated formula | C17 H19 N3 O2 |
| SMILES | CCNC(=O)N1CCC2(CC1)Oc1ccccc1C(=C2)C#N |
| Title of publication | 4-Cyano-<i>N</i>-ethylspiro[chromene-2,4'-piperidine]-1'-carboxamide |
| Authors of publication | Rajalakshmi, P.; Srinivasan, N.; Krishnakumar, R. V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o138 |
| a | 22.7845 ± 0.0008 Å |
| b | 14.337 ± 0.0005 Å |
| c | 9.8442 ± 0.0003 Å |
| α | 90° |
| β | 90.783 ± 0.001° |
| γ | 90° |
| Cell volume | 3215.42 ± 0.19 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0775 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1459 |
| Weighted residual factors for all reflections included in the refinement | 0.1769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181293 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/71. |
2237185.cif 2237185.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237185.cif 2237185.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237185.cif 2237185.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237185.cif 2237185.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237185.cif 2237185.hkl |
| 73406 | 2013-02-20 | cif/ Adding structures of 2237185 via cif-deposit CGI script. |
2237185.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.