Information card for entry 2011175

Structure parameters

• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• SMILES: O(c1c2ccccc2c(OC)c2c(cc(=O)[nH]c12)C)C
• Title of publication: 9,10-Dimethoxy-4-methyl-1,2-dihydro-1-azaanthracen-2-one (kalasinamide), a new azaanthracene alkaloid
• Authors of publication: Thinapong, Pongchan; Rangsiman, Orapin; Tuchinda, Patoomratana; Munyoo, Bamroong; Pohmakotr, Manat; Reutrakul, Vichai
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: e309 - e310
• a: 10.005 ± 0.005 Å
• b: 16.449 ± 0.005 Å
• c: 8.186 ± 0.005 Å
• α: 90 ± 0.2°
• β: 105.8 ± 0.2°
• γ: 90 ± 0.2°
• Cell volume: 1296.3 ± 1.7 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• 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: 0.068
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes