Information card for entry 7159319

Structure parameters

• Formula: C19 H21 Cl N2 O
• Calculated formula: C19 H21 Cl N2 O
• SMILES: Clc1ccc2[nH]c3[C@H]4N(C(=O)C[C@@H]5CC[C@@H]([C@H]45)C)CCc3c2c1
• Title of publication: From citronellal to iridoids: asymmetric synthesis of iridoids and their analogues <i>via</i> organocatalytic intramolecular Michael reactions.
• Authors of publication: Tammisetti, Raviramanujayya; Chaudhari, Prakash D.; Hong, Bor-Cherng; Chien, Su-Ying
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 4200 - 4205
• a: 7.2485 ± 0.0002 Å
• b: 10.0179 ± 0.0003 Å
• c: 22.3054 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1619.7 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No