Information card for entry 8102388

Structure parameters

• Common name: Erysodine
• Formula: C18 H21 N O3
• Calculated formula: C18 H21 N O3
• SMILES: O(c1cc2c(cc1O)CCN1[C@]32C(=CC1)C=C[C@H](OC)C3)C
• Title of publication: Crystal structure of (2R,13bS)-2,6,8,9-tetrahydro-2,12-dimethoxy-1H-indolo[1-a]isoquinolin-11-ol, C18H21NO3, Erysodine
• Authors of publication: Patricio Iturriaga-Vasquez; Olimpo Garcia-Beltran; Mairi F. Haddow
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 1
• Pages of publication: 76
• a: 14.169 ± 0.007 Å
• b: 8.533 ± 0.004 Å
• c: 19.863 ± 0.011 Å
• α: 90°
• β: 104.787 ± 0.015°
• γ: 90°
• Cell volume: 2322 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No