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Information card for entry 7201736
Preview
| Coordinates | 7201736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H23 N5 O |
|---|---|
| Calculated formula | C16 H23 N5 O |
| SMILES | O(c1cc2c(c[nH]c2cc1)C=NN=C(N)NCCCCC)C |
| Title of publication | Crystalline forms and aqueous solubilities of an IBS drug, tegaserod |
| Authors of publication | Srivijaya, R.; Vishweshwar, Peddy; Sreekanth, B. R.; Vyas, K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 3 |
| Pages of publication | 283 |
| a | 7.395 ± 0.004 Å |
| b | 11.218 ± 0.006 Å |
| c | 20.202 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1675.9 ± 1.5 Å3 |
| Cell temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7201736.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7201736.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7201736.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201736.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201736.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7201736.cif |
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Users of the data should acknowledge the original authors of the
structural data.