Information card for entry 2300626

Structure parameters

• Formula: C28 H36 Cl N O4
• Calculated formula: C28 H36 Cl N O4
• SMILES: [Cl-].OC(C(=O)OC1C[C@@H]2[N+]3(CCCC3)[C@H](C1)CC2)(c1ccccc1)c1ccccc1.O=C(C)C
• 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: 14.912 ± 0.003 Å
• b: 9.4993 ± 0.0016 Å
• c: 19.407 ± 0.003 Å
• α: 90°
• β: 112.594 ± 0.0011°
• γ: 90°
• Cell volume: 2538.1 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections: 0.1785
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9999
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes