Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229376
Preview
| Coordinates | 2229376.cif |
|---|---|
| Structure factors | 2229376.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (1<i>S</i>,3<i>R</i>,8<i>R</i>)-9-(1-Aminoethylidene)-2,2-dichloro-3,7,7- trimethyltricyclo[6.4.0.0^1,3^]undecan-10-one |
|---|---|
| Formula | C16 H23 Cl2 N O |
| Calculated formula | C16 H23 Cl2 N O |
| SMILES | ClC1(Cl)[C@@]23[C@H](C(=C(/N)C)/C(=O)C3)C(C)(CCC[C@@]12C)C |
| Title of publication | (1<i>S</i>,3<i>R</i>,8<i>R</i>)-9-(1-Aminoethylidene)-2,2-dichloro-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]undecan-10-one |
| Authors of publication | Benharref, Ahmed; Lassaba, Essêdiya; Avignant, Daniel; Oudahmane, Abdelghani; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o645 - o646 |
| a | 7.757 ± 0.0007 Å |
| b | 9.7041 ± 0.0009 Å |
| c | 10.6901 ± 0.001 Å |
| α | 90° |
| β | 93.432 ± 0.003° |
| γ | 90° |
| Cell volume | 803.25 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229376.cif 2229376.hkl |
| 181214 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229376.cif 2229376.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229376.cif 2229376.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229376.cif 2229376.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. | 2229376.cif 2229376.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229376.cif 2229376.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229376.cif 2229376.hkl |
| 17424 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229376 via cif-deposit CGI script. |
2229376.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.