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Information card for entry 2018898
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| Coordinates | 2018898.cif |
|---|---|
| Structure factors | 2018898.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Bis(frovatriptan) succinate trihydrate |
|---|---|
| Chemical name | Bis[(<i>R</i>)-(+)-6-carbamoyl-<i>N</i>-methyl-2,3,4,9-tetrahydro-1<i>H</i>-carbazol-3-aminium] succinate trihydrate |
| Formula | C32 H46 N6 O9 |
| Calculated formula | C32 H46 N6 O9 |
| SMILES | c12C[C@@H](CCc1[nH]c1ccc(cc21)C(=O)N)[NH2+]C.c12C[C@@H](CCc1[nH]c1ccc(cc21)C(=O)N)[NH2+]C.C(=O)(CCC(=O)[O-])[O-].O.O.O |
| Title of publication | Frovatriptan salts of aliphatic carboxylic acids |
| Authors of publication | Ravikumar, Krishnan; Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Hariharakrishnan, Venkatasubramanian; Rao, Bandi Venugopal |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | 428 - 435 |
| a | 8.7239 ± 0.0011 Å |
| b | 18.662 ± 0.002 Å |
| c | 10.127 ± 0.0013 Å |
| α | 90° |
| β | 96.098 ± 0.002° |
| γ | 90° |
| Cell volume | 1639.4 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 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 | 0.0441 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
2018898.cif 2018898.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. |
2018898.cif 2018898.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. |
2018898.cif 2018898.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. |
2018898.cif 2018898.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018898.cif 2018898.hkl |
| 85338 | 2013-05-07 | cif/ Adding structures of 2018896, 2018897, 2018898 via cif-deposit CGI script. |
2018898.cif |
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Users of the data should acknowledge the original authors of the
structural data.