Information card for entry 4511354

Structure parameters

• Formula: C27 H33 Br N2 O7 S
• Calculated formula: C27 H32 Br N2 O7 S
• SMILES: Brc1ccc(S(=O)(=O)[O-])cc1.O(c1ccccc1)CC(O)COc1ccc(NC(=O)CC[N+](C)(C)C)cc1
• Title of publication: Mechanistic Flexibility of Solvent-Assisted Solid-to-Solid Polymorphic Transition Causing Preferential Enrichment: Significant Contribution of π/π and CH/π Interactions as Well as Hydrogen Bonds
• Authors of publication: Horiguchi, Masahiro; Okuhara, Shinichiro; Shimano, Eiji; Fujimoto, Daisuke; Takahashi, Hiroki; Tsue, Hirohito; Tamura, Rui
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1643
• a: 6.2494 ± 0.0004 Å
• b: 15.578 ± 0.002 Å
• c: 15.62 ± 0.002 Å
• α: 110.665 ± 0.005°
• β: 100.549 ± 0.006°
• γ: 82.736 ± 0.007°
• Cell volume: 1395.6 ± 0.3 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No