Information card for entry 4037717

Structure parameters

• Formula: C143 H121 Cl2 O13
• Calculated formula: C143 H121 Cl2 O13
• SMILES: Clc1ccc2ccc3O[C@@H](c4c(c(c5COc6cc7OCc8c(c(c9COc%10cc%11OCc%12c(c(c%13COc%14cc%15OCc%16c(c(c%17[C@H](Oc%18ccc%19ccc(Cl)cc%19c%18c%17c%16c%15cc%14c%13c%12c%11cc%10c9c8c7cc6c5c4c3c2c1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)C.C(=O)(C)C.O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C
• Title of publication: Synthesis of Racemic, Diastereopure, and Enantiopure Carba- or Oxa[5]-, [6]-, [7]-, and -[19]helicene (Di)thiol Derivatives.
• Authors of publication: Nejedlý, Jindřich; Šámal, Michal; Rybáček, Jiří; Sánchez, Isabel Gay; Houska, Václav; Warzecha, Tomáš; Vacek, Jaroslav; Sieger, Ladislav; Buděšínský, Miloš; Bednárová, Lucie; Fiedler, Pavel; Císařová, Ivana; Starý, Ivo; Stará, Irena G
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 1
• Pages of publication: 248 - 276
• a: 13.575 ± 0.0007 Å
• b: 20.2391 ± 0.0011 Å
• c: 20.8569 ± 0.0011 Å
• α: 90°
• β: 90.607 ± 0.002°
• γ: 90°
• Cell volume: 5730 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No