Information card for entry 2225701

Structure parameters

• Chemical name: (3<i>S</i>,N<i>R</i>)-3-Hydroxymethyl-2-methyl-2-(3-methylbut-2-en-1-yl)- 1,2,3,4-tetrahydroisoquinolinium bromide‒1,1'-bi-2-naphthol (1/1)
• Formula: C36 H38 Br N O3
• Calculated formula: C36 H38 Br N O3
• SMILES: [Br-].OC[C@H]1[N+](Cc2ccccc2C1)(C)CC=C(C)C.Oc1ccc2ccccc2c1c1c2ccccc2ccc1O
• Title of publication: (3<i>S</i>,N<i>R</i>)-3-Hydroxymethyl-2-methyl-2-(3-methylbut-2-en-1-yl)-1,2,3,4-tetrahydroisoquinolinium bromide‒1,1'-bi-2-naphthol (1/1)
• Authors of publication: Wu, Xiao-Qing; Huang, Qing-Chun; Chen, Xiao-Zhen; Li, Guo-You; Zhang, Guo-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o768
• a: 11.3972 ± 0.0005 Å
• b: 10.1329 ± 0.0004 Å
• c: 13.8151 ± 0.0005 Å
• α: 90°
• β: 107.976 ± 0.001°
• γ: 90°
• Cell volume: 1517.58 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes