Information card for entry 1553017

Structure parameters

• Formula: C19 H21 N O4
• Calculated formula: C19 H21 N O4
• SMILES: O(c1cc2n(c3c(c2cc1)cc(c(OCC)c3)C(=O)OC)CC)C
• Title of publication: Gram scale synthesis of 7-methoxy-O-methylmukonal, clausine-O, clausine-K, clausine-H, 7-methoxymukonal, and methyl 2-hydroxy-7-methoxy-9H-carbazole-3-carboxylate
• Authors of publication: Ma, Dengke; Dai, Jianxin; Qiu, Youai; Fu, Chunling; Ma, Shengming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 7
• Pages of publication: 782
• a: 8.8435 ± 0.0004 Å
• b: 13.8908 ± 0.0007 Å
• c: 14.179 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1741.8 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No