Information card for entry 1550451

Structure parameters

• Formula: C19 H23 Cl N6 O4
• Calculated formula: C19 H23 Cl N6 O4
• SMILES: Clc1cc(N2CC[NH+](CCCn3nc4n(c3=O)cccc4)CC2)ccc1.O=N(=O)[O-]
• Title of publication: Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients
• Authors of publication: Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard
• Journal of publication: IUCrJ
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 145 - 151
• a: 12.6065 ± 0.0003 Å
• b: 13.0726 ± 0.0003 Å
• c: 12.6694 ± 0.0003 Å
• α: 90°
• β: 106.397 ± 0.003°
• γ: 90°
• Cell volume: 2003 ± 0.09 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 0.1 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: 0.0429
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No