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Information card for entry 7207623
Preview
Coordinates | 7207623.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H15 N O5 S |
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Calculated formula | C14 H15 N O5 S |
SMILES | S(=O)(=O)(Oc1cc2oc(=O)c3c(c2cc1)CCCCC3)N |
Title of publication | Physical transformations of the active pharmaceutical ingredient BN83495: enantiotropic and monotropic relationships. Access to several polymorphic forms by using various solvation‒desolvation processes |
Authors of publication | Martins, D.; Sanselme, M.; Houssin, O.; Dupray, V.; Petit, M. N.; Pasquier, D.; Diolez, C.; Coquerel, G. |
Journal of publication | CrystEngComm |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 7 |
Pages of publication | 2507 |
a | 11.3275 ± 0.0012 Å |
b | 20.489 ± 0.002 Å |
c | 7.8699 ± 0.0008 Å |
α | 90° |
β | 131.549 ± 0.001° |
γ | 90° |
Cell volume | 1366.9 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0341 |
Residual factor for significantly intense reflections | 0.0326 |
Weighted residual factors for significantly intense reflections | 0.0837 |
Weighted residual factors for all reflections included in the refinement | 0.0851 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180407 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/76. |
7207623.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207623.cif |
52050 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207622, 7207623, 7207624, 7207625, 7207626, 7207627 via cif-deposit CGI script. |
7207623.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.