Information card for entry 2242039

Structure parameters

• Chemical name: 4,10-Dimethoxy-13-methyl-6<i>H</i>,12<i>H</i>-6,12-epiminodibenzo[<i>b</i>,<i>f</i>][1,5]dioxocine
• Formula: C17 H17 N O4
• Calculated formula: C17 H17 N O4
• SMILES: CN1[C@H]2c3c(O[C@@H]1c1c(O2)c(ccc1)OC)c(ccc3)OC.CN1[C@@H]2c3c(O[C@H]1c1c(O2)c(ccc1)OC)c(ccc3)OC
• Title of publication: Crystal structure of 4,10-dimethoxy-13-methyl-6<i>H</i>,12<i>H</i>-6,12-epiminodibenzo[<i>b</i>,<i>f</i>][1,5]dioxocine
• Authors of publication: Kasyanova, Katerina V.; Kokozay, Vladimir N.; Buvaylo, Elena A.; Vassilyeva, Olga Yu.; Skelton, Brian W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 410 - 412
• a: 6.9956 ± 0.0005 Å
• b: 8.8589 ± 0.0006 Å
• c: 12.0938 ± 0.0009 Å
• α: 93.98 ± 0.006°
• β: 106.603 ± 0.007°
• γ: 102.133 ± 0.006°
• Cell volume: 695.46 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0459
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes