Information card for entry 2202422

Structure parameters

• Chemical name: 5,8-Dimethoxy-3-methyl-1H-isochroman
• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: O(c1c2c(c(OC)cc1)CC(OC2)C)C
• Title of publication: 5,8-Dimethoxy-3-methylisochroman
• Authors of publication: de Koning, Charles B.; Fernandes, Manuel A.; Li, Lap K.; Michael, Joseph P.; van Otterlo, Willem A. L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o992 - o993
• a: 13.2543 ± 0.0015 Å
• b: 5.9923 ± 0.0007 Å
• c: 14.5744 ± 0.0017 Å
• α: 90°
• β: 101.633 ± 0.002°
• γ: 90°
• Cell volume: 1133.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes