Information card for entry 1504238

Structure parameters

• Chemical name: methyl 5-hydroxy-1H-benzo[g]indole-4-carboxylate
• Formula: C14 H11 N O3
• Calculated formula: C14 H11 N O3
• SMILES: [nH]1c2c3ccccc3c(O)c(C(=O)OC)c2cc1
• Title of publication: Electroreductive coupling of phthalimides with alpha,beta-unsaturated esters: unusual rearrangement of resulting silyl ketene acetals.
• Authors of publication: Kise, Naoki; Isemoto, Shinsaku; Sakurai, Toshihiko
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4902 - 4905
• a: 7.7 ± 0.003 Å
• b: 8.873 ± 0.004 Å
• c: 16.958 ± 0.006 Å
• α: 99.1 ± 0.04°
• β: 101.15 ± 0.03°
• γ: 92.16 ± 0.04°
• Cell volume: 1119.6 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No