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Information card for entry 2018895
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| Coordinates | 2018895.cif |
|---|---|
| Structure factors | 2018895.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 8-Methcarbonyl-1,8-diazabicyclo[5.4.0]undec-7-enium chloride monohydrate |
|---|---|
| Formula | C11 H21 Cl N2 O3 |
| Calculated formula | C11 H21 Cl N2 O3 |
| SMILES | [Cl-].O=C(OC)N1C2=[N+](CCCCC2)CCC1.O |
| Title of publication | Hydrogen-bonded and π-interaction assembly in two 8-alkoxycarbonyl-1,8-diazabicyclo[5.4.0]undec-7-enium chloride salts |
| Authors of publication | Mesto, E.; Quaranta, E. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | 444 - 447 |
| a | 6.6506 ± 0.0004 Å |
| b | 15.5432 ± 0.001 Å |
| c | 13.2041 ± 0.001 Å |
| α | 90° |
| β | 90.237 ± 0.005° |
| γ | 90° |
| Cell volume | 1364.92 ± 0.16 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 all reflections | 0.0622 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for all reflections | 0.0766 |
| Weighted residual factors for significantly intense reflections | 0.0499 |
| Weighted residual factors for all reflections included in the refinement | 0.0467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018895.cif 2018895.hkl |
| 180857 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/88. |
2018895.cif 2018895.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2018895.cif 2018895.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018895.cif 2018895.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018895.cif 2018895.hkl |
| 85337 | 2013-05-07 | cif/ Adding structures of 2018894, 2018895 via cif-deposit CGI script. |
2018895.cif |
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Users of the data should acknowledge the original authors of the
structural data.