Information card for entry 7159318

Structure parameters

• Formula: C19 H23 N2 O1.5
• Calculated formula: C19 H23 N2 O1.5
• SMILES: O=C1N2[C@H]([C@H]3[C@H](C1)CC[C@@H]3C)c1[nH]c3ccccc3c1CC2.O
• 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: 8.6926 ± 0.0004 Å
• b: 10.2171 ± 0.0005 Å
• c: 10.4436 ± 0.0005 Å
• α: 73.2229 ± 0.0017°
• β: 86.5859 ± 0.0018°
• γ: 65.2493 ± 0.0015°
• Cell volume: 804.46 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No