Information card for entry 4033928

Structure parameters

• Common name: 1-(4-nitrophenyl)-4-chloro-piperidine
• Chemical name: 1-(4-nitrophenyl)-4-chloro-piperidine
• Formula: C11 H13 Cl N2 O2
• Calculated formula: C11 H13 Cl N2 O2
• SMILES: C1(CCN(c2ccc(cc2)N(=O)=O)CC1)Cl
• Title of publication: A 5 + 1 Protic Acid Assisted Aza-Pummerer Approach for Synthesis of 4-Chloropiperidines from Homoallylic Amines.
• Authors of publication: Ebule, Rene; Mudshinge, Sagar; Nantz, Michael H.; Mashuta, Mark S.; Hammond, Gerald B.; Xu, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3249 - 3259
• a: 17.2486 ± 0.0002 Å
• b: 10.17867 ± 0.00017 Å
• c: 6.17147 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1083.51 ± 0.03 ų
• Cell temperature: 101.95 ± 0.1 K
• Ambient diffraction temperature: 101.95 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No