Information card for entry 2243780

Structure parameters

• Chemical name: 8-{4-[3-(Cyclopent-1-en-1-yl)benzyl]piperazin-1-yl}-2-methoxyquinoline
• Formula: C26 H29 N3 O
• Calculated formula: C26 H29 N3 O
• SMILES: O(c1nc2c(cc1)cccc2N1CCN(CC1)Cc1cccc(c1)C1=CCCC1)C
• Title of publication: The crystal structures, Hirshfeld surface analyses and energy frameworks of 8-{1-[3-(cyclopent-1-en-1-yl)benzyl]piperidin-4-yl}-2-methoxyquinoline and 8-{4-[3-(cyclopent-1-en-1-yl)benzyl]piperazin-1-yl}-2-methoxyquinoline
• Authors of publication: Ullah, Nisar; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 372 - 377
• a: 7.9142 ± 0.0008 Å
• b: 10.9051 ± 0.0013 Å
• c: 12.8896 ± 0.0014 Å
• α: 87.271 ± 0.009°
• β: 79.29 ± 0.008°
• γ: 82.206 ± 0.009°
• Cell volume: 1082.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1237
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes