Information card for entry 1542574

Structure parameters

• Formula: C28 H22 Cl3 N3 O3
• Calculated formula: C28 H22 Cl3 N3 O3
• SMILES: ClC(Cl)Cl.O=N(=O)c1c(n2c(c1c1ccc(OC)cc1)c1[nH]c3c(c1CC2)cccc3)c1ccccc1
• Title of publication: Acid-Catalyzed Multicomponent Tandem Cyclizations: Access to Polyfunctional Dihydroindolizino[8,7-b]indoles.
• Authors of publication: Cai, Qun; Li, Deng-Kui; Zhou, Rong-Rong; Shu, Wen-Ming; Wu, Yan-Dong; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1342 - 1345
• a: 12.2576 ± 0.0016 Å
• b: 19.07 ± 0.002 Å
• c: 11.4688 ± 0.0015 Å
• α: 90°
• β: 97.837 ± 0.002°
• γ: 90°
• Cell volume: 2655.8 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0879
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No