Information card for entry 2021589

Structure parameters

• Common name: Ivabradine hydrochloride tetrahydrate
• Chemical name: [3-(7,8-Dimethoxy-2-oxo-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-3-yl)propyl]{[3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]methyl}methylazanium tetrahydrate
• Formula: C27 H45 Cl N2 O9
• Calculated formula: C27 H45 Cl N2 O9
• SMILES: [Cl-].O(c1cc2C[C@@H](c2cc1OC)C[NH+](C)CCCN1C(=O)Cc2cc(OC)c(OC)cc2CC1)C.O.O.O.O
• Title of publication: Crystal structures and properties of two hydrated conglomerate forms of the heart-rate-lowering agent ivabradine hydrochloride
• Authors of publication: Zhou, Xin-Bo; Zhu, Jian-Rong; Liu, Ji-Yong; Jin, Zhi-Ping; Tang, Fei-Yu; Hu, Xiu-Rong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 545 - 553
• a: 8.6747 ± 0.0002 Å
• b: 18.2437 ± 0.0005 Å
• c: 38.6507 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6116.8 ± 0.3 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes