Information card for entry 7225711

Structure parameters

• Formula: C11 H18 Cl N O
• Calculated formula: C11 H18 Cl N O
• SMILES: [Cl-].O(c1c(cccc1C)C)CC([NH3+])C
• Title of publication: 35Cl solid-state NMR spectroscopy of HCl pharmaceuticals and their polymorphs in bulk and dosage forms
• Authors of publication: Namespetra, Andrew M.; Hirsh, David A.; Hildebrand, Marcel P.; Sandre, Anthony R.; Hamaed, Hiyam; Rawson, Jeremy M.; Schurko, Robert W.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 33
• Pages of publication: 6213
• a: 35.116 ± 0.002 Å
• b: 7.7402 ± 0.0005 Å
• c: 9.1539 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2488.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.452
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No