Information card for entry 1545087

Structure parameters

• Formula: C36 H31 N O
• Calculated formula: C36 H31 N O
• SMILES: O(c1c2c([C@H](c3ccccc3)[C@H]3N([C@@H](c4ccccc4)[C@H](c4c3cccc4)c3ccccc3)C2)ccc1)C.O(c1c2c([C@@H](c3ccccc3)[C@@H]3N([C@H](c4ccccc4)[C@@H](c4c3cccc4)c3ccccc3)C2)ccc1)C
• Title of publication: Cascade C-H Annulation of Aldoximes with Alkynes Using O2 as the Sole Oxidant: One-Pot Access to Multisubstituted Protoberberine Skeletons.
• Authors of publication: Tang, Junbin; Li, Shiqing; Liu, Zheng; Zhao, Yinsong; She, Zhijie; Kadam, Vilas D.; Gao, Ge; Lan, Jingbo; You, Jingsong
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 604 - 607
• a: 11.0097 ± 0.0003 Å
• b: 13.4734 ± 0.0003 Å
• c: 18.182 ± 0.0004 Å
• α: 90°
• β: 97.777 ± 0.002°
• γ: 90°
• Cell volume: 2672.28 ± 0.11 ų
• Cell temperature: 294.98 ± 0.11 K
• Ambient diffraction temperature: 294.98 ± 0.11 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: 0.0635
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No