Information card for entry 7207624

Structure parameters

• Formula: C16 H19 N O6 S
• Calculated formula: C16 H19 N O6 S
• 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: 9.016 ± 0.004 Å
• b: 9.765 ± 0.005 Å
• c: 10.068 ± 0.005 Å
• α: 67.731 ± 0.009°
• β: 78.939 ± 0.008°
• γ: 86.504 ± 0.009°
• Cell volume: 805 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No