Information card for entry 2237882

Structure parameters

• Common name: Rupatidine
• Chemical name: 8-Chloro-11-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-6,11-dihydro-5<i>H</i>-benzo[5,6]cyclohepta[1,2-<i>b</i>]pyridine
• Formula: C26 H26 Cl N3
• Calculated formula: C26 H26 Cl N3
• SMILES: Cc1cncc(c1)CN1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1
• Title of publication: Rupatadine
• Authors of publication: Kaur, Manpreet; Jasinski, Jerry P.; Luopa, Zane A.; Kumar, Neeraj; Patel, Nilesh G.; Gudaparthi, Omprakash; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o980
• a: 10.2655 ± 0.0003 Å
• b: 11.3341 ± 0.0004 Å
• c: 18.8111 ± 0.0006 Å
• α: 90°
• β: 90.874 ± 0.003°
• γ: 90°
• Cell volume: 2188.42 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes