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Information card for entry 2018583
Preview
| Coordinates | 2018583.cif |
|---|---|
| Structure factors | 2018583.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | PH46 (S)-(-)-methylbenzylamine salt |
|---|---|
| Chemical name | (1<i>S</i>)-1-Phenylethanaminium 4-{[(1<i>S</i>,2<i>S</i>)-1-hydroxy-2,3-dihydro-1<i>H</i>,1'<i>H</i>- [2,2'-biinden]-2-yl]methyl}benzoate |
| Formula | C34 H33 N O3 |
| Calculated formula | C34 H33 N O3 |
| SMILES | O=C([O-])c1ccc(cc1)C[C@@]1([C@H](O)c2ccccc2C1)C1=Cc2ccccc2C1.[NH3+][C@H](c1ccccc1)C |
| Title of publication | (1<i>S</i>)-1-Phenylethanaminium 4-{[(1<i>S</i>,2<i>S</i>)-1-hydroxy-2,3-dihydro-1<i>H</i>,1'<i>H</i>-[2,2'-biinden]-2-yl]methyl}benzoate |
| Authors of publication | Frampton, Christopher S.; Zhang, Tao; Scalabrino, Gaia A.; Frankish, Neil; Sheridan, Helen |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o323 - o326 |
| a | 11.035 ± 0.0003 Å |
| b | 10.1713 ± 0.0003 Å |
| c | 11.8533 ± 0.0003 Å |
| α | 90° |
| β | 93.678 ± 0.002° |
| γ | 90° |
| Cell volume | 1327.68 ± 0.06 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018583.cif 2018583.hkl |
| 201957 | 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. |
2018583.cif 2018583.hkl |
| 180854 | 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 2/01/85. |
2018583.cif 2018583.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018583.cif 2018583.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018583.cif 2018583.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. | 2018583.cif 2018583.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018583.cif 2018583.hkl |
| 66074 | 2012-09-06 | cif/ Adding structures of 2018583 via cif-deposit CGI script. |
2018583.cif |
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