Information card for entry 4512940

Structure parameters

• Formula: C30 H38 N2 O7 S
• Calculated formula: C30 H37 N2 O7 S
• SMILES: C(C(COc1ccc(cc1)NC(=O)CC[N+]1(CCCC1)C)O)Oc1ccccc1.c1(ccc(cc1)C)S(=O)(=O)[O-]
• Title of publication: Case Study on the Interpretation of Crystal Structures Inducing Preferential Enrichment Based on the Graph Set Analysis of Hydrogen Bond Motifs
• Authors of publication: Iwama, Sekai; Takahashi, Hiroki; Tsue, Hirohito; Tamura, Rui
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 3052
• a: 12.07 ± 0.004 Å
• b: 16.257 ± 0.005 Å
• c: 14.625 ± 0.005 Å
• α: 90°
• β: 91.229 ± 0.004°
• γ: 90°
• Cell volume: 2869.1 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No