Information card for entry 4029444

Structure parameters

• Formula: C19 H25 N3 O4 S
• Calculated formula: C19 H25 N3 O4 S
• SMILES: O(c1cc([nH+]c1=Cc1[nH]c(c(c1C)CC)C)c1[nH]ccc1)C.O=S(=O)([O-])C
• Title of publication: Conformational analysis of a model synthetic prodiginine.
• Authors of publication: García-Valverde, María; Alfonso, Ignacio; Quiñonero, David; Quesada, Roberto
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2012
• Journal volume: 77
• Journal issue: 15
• Pages of publication: 6538 - 6544
• a: 9.5644 ± 0.0009 Å
• b: 10.5005 ± 0.001 Å
• c: 19.778 ± 0.0019 Å
• α: 83.838 ± 0.002°
• β: 86.955 ± 0.002°
• γ: 89.422 ± 0.002°
• Cell volume: 1972 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1151
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4027351
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No