Information card for entry 1508326

Structure parameters

• Formula: C29 H29 N O2
• Calculated formula: C29 H29 N O2
• SMILES: O(c1c(OC)c2c([C@@H]3C[C@]4(N=C([C@@H]3[C@H](C4)[C@H]2C)c2ccccc2)c2ccccc2)cc1)C.O(c1c(OC)c2c([C@H]3C[C@@]4(N=C([C@H]3[C@@H](C4)[C@@H]2C)c2ccccc2)c2ccccc2)cc1)C
• Title of publication: NH(4)OAc Promoted Cyclocondensation of 3-(o-Allylphenyl)pentane-1,5-diones: Synthesis of Tetracyclic Benzofused 1-Azahomoisotwistanes.
• Authors of publication: Chang, Meng-Yang; Wu, Ming-Hao; Tai, Hang-Yi
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3936 - 3939
• a: 8.0912 ± 0.0006 Å
• b: 21.4653 ± 0.0015 Å
• c: 12.8879 ± 0.0009 Å
• α: 90°
• β: 97.626 ± 0.004°
• γ: 90°
• Cell volume: 2218.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No