Information card for entry 2300628

Structure parameters

• Formula: C32 H36 N2 O7 S
• Calculated formula: C32 H36 N2 O7 S
• SMILES: S1(=O)([O-])=NC(=O)c2c1cccc2.O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1C[C@@H]2[N+]3([C@H](C1)CC2)CCCC3.O
• Title of publication: <i>CrystalCMP</i>: an easy-to-use tool for fast comparison of molecular packing
• Authors of publication: Rohlíček, Jan; Skořepová, Eliška; Babor, Martin; Čejka, Jan
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2016
• Journal volume: 49
• Journal issue: 6
• Pages of publication: 2172 - 2183
• a: 13.2637 ± 0.0002 Å
• b: 12.7583 ± 0.0002 Å
• c: 17.5667 ± 0.0004 Å
• α: 90°
• β: 107.448 ± 0.002°
• γ: 90°
• Cell volume: 2835.9 ± 0.09 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections: 0.1347
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes