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Information card for entry 4500397
Preview
| Coordinates | 4500397.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (1RS,3SR,4RS)-1-Phenyl-cis-3,4-butano-1-hydro-2,5-benzoxazocine HCl, (1RS,3SR,4RS)-cis-3,4-butano-N-desmethylnefopam HCl |
|---|---|
| Chemical name | 6-Phenyl-11,12-dihydro-6H-5oxa-12-azonia-dibenzo[a,e]cyclooctene hydrogenchloride |
| Formula | C20 H24 Cl N O |
| Calculated formula | C20 H24 Cl N O |
| SMILES | [Cl-].[C@@H]1(O[C@@H]2[C@H]([NH2+]Cc3ccccc13)CCCC2)c1ccccc1.[Cl-].[C@H]1(O[C@H]2[C@@H]([NH2+]Cc3ccccc13)CCCC2)c1ccccc1 |
| Title of publication | Crystallization of a Racemate Affords aP21Chiral Crystal Structure: Asymmetric Unit of Two Opposite Handed Molecules Simulates AchiralP21/nPacking via Pseudosymmetry |
| Authors of publication | Steinberg, Avital; Ergaz, Itzhak; Toscano, Rubén Alfredo; Glaser, Robert |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 4 |
| Pages of publication | 1262 |
| a | 10.224 ± 0.002 Å |
| b | 13.969 ± 0.002 Å |
| c | 12.724 ± 0.002 Å |
| α | 90° |
| β | 98.996 ± 0.002° |
| γ | 90° |
| Cell volume | 1794.9 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0279 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0596 |
| Weighted residual factors for all reflections included in the refinement | 0.0614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179534 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/03. |
4500397.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500397.cif |
| 34479 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500397 via cif-deposit CGI script. |
4500397.cif |
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