Information card for entry 7207623

Structure parameters

• Formula: C14 H15 N O5 S
• 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 ų
• 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