Information card for entry 2013777

Structure parameters

• Chemical name: 8bS,13aS,14R,14aR)-8b,9,11,12,13,13a,14,14a-octahydro-14-hydroxy-2,3,6,7- tetramethoxydibenzo[f,h]pyrrolo[1,2-b]isoquinolin-11-one acetone solvate
• Formula: C27 H33 N O7
• Calculated formula: C27 H33 N O7
• SMILES: COc1c(cc2c3cc(c(cc3[C@H]3[C@@H](c2c1)CN1[C@H]([C@@H]3O)CCC1=O)OC)OC)OC.CC(=O)C.COc1c(cc2c3cc(c(cc3[C@@H]3[C@H](c2c1)CN1[C@@H]([C@H]3O)CCC1=O)OC)OC)OC.CC(=O)C
• Title of publication: A pair of epimeric 13-hydroxy-2,3,6,7-tetramethoxy-8b,11,12,12a,13,13a-hexahydro-9<i>H</i>-9a-azacyclopenta[<i>b</i>]triphenylene-10-ones
• Authors of publication: Nygren, Cara; Chen, Tianniu; Zhong, Sanbao; Kaczmarek, Conrad; Turner, John F. C.; Baker, David C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o208 - o210
• a: 11.579 ± 0.001 Å
• b: 17.4011 ± 0.0015 Å
• c: 13.0453 ± 0.0011 Å
• α: 90°
• β: 110.488 ± 0.002°
• γ: 90°
• Cell volume: 2462.2 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.1009
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes