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Information card for entry 2018897
Preview
| Coordinates | 2018897.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Frovatriptan succinate monohydrate |
|---|---|
| Chemical name | (<i>R</i>)-(+)-6-Carbamoyl-<i>N</i>-methyl-2,3,4,9-tetrahydro-1<i>H</i>-carbazol-3-aminium 3-carboxypropanoate monohydrate |
| Formula | C18 H25 N3 O6 |
| Calculated formula | C18 H25 N3 O6 |
| SMILES | c12C[C@@H](CCc1[nH]c1ccc(cc21)C(=O)N)[NH2+]C.C(=O)(CCC(=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 | 10.6206 ± 0.0006 Å |
| b | 7.9939 ± 0.0005 Å |
| c | 22.3916 ± 0.0013 Å |
| α | 90° |
| β | 92.884 ± 0.001° |
| γ | 90° |
| Cell volume | 1898.64 ± 0.19 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 | 0.0745 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1524 |
| Weighted residual factors for all reflections included in the refinement | 0.1573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2018897.cif |
| 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. |
2018897.cif |
| 85338 | 2013-05-07 | cif/ Adding structures of 2018896, 2018897, 2018898 via cif-deposit CGI script. |
2018897.cif |
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Users of the data should acknowledge the original authors of the
structural data.