Information card for entry 2014084

Structure parameters

• Chemical name: 2-ammoniomethyl-1-benzyl-5-oxo-2-phenylpyrrolidine chloride
• Formula: C18 H21 Cl N2 O
• Calculated formula: C18 H21 Cl N2 O
• SMILES: [Cl-].C1(N(C(=O)CC1)Cc1ccccc1)(C[NH3+])c1ccccc1
• Title of publication: 1,2,5-Substituted derivatives of 2-phenylpyrrolidine
• Authors of publication: Tamazyan, Rafael; Karapetyan, Harutyun; Martirisyan, Ashot; Martirosyan, Vahan; Harutyunyan, Gohar; Gasparyan, Sahak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o390 - o392
• a: 8.8302 ± 0.0018 Å
• b: 10.077 ± 0.002 Å
• c: 10.094 ± 0.002 Å
• α: 99.74 ± 0.03°
• β: 92.53 ± 0.03°
• γ: 111.39 ± 0.03°
• Cell volume: 818.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes