Information card for entry 2006942

Structure parameters

• Common name: Ismine
• Chemical name: 6-[2-(Methylamino)phenyl]-1,3-benzodioxole-5-methanol
• Formula: C15 H15 N O3
• Calculated formula: C15 H15 N O3
• SMILES: N(c1ccccc1c1cc2OCOc2cc1CO)C
• Title of publication: Ismine
• Authors of publication: Viladomat, Francesc; Codina, Carles; Bastida, Jaume; Solans, Xavier; Font-Bardia, Mercè
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 81 - 82
• a: 10.232 ± 0.003 Å
• b: 10.685 ± 0.006 Å
• c: 13.321 ± 0.003 Å
• α: 102.06 ± 0.03°
• β: 103.11 ± 0.02°
• γ: 108.08 ± 0.03°
• Cell volume: 1285.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections: 0.14
• Weighted residual factors for significantly intense reflections: 0.1376
• Goodness-of-fit parameter for all reflections: 0.986
• Goodness-of-fit parameter for significantly intense reflections: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No