Information card for entry 4035199

Structure parameters

• Formula: C23 H20 N3 O3
• Calculated formula: C23 H21 N3 O3
• SMILES: O(C(=O)[C@@H]1c2c([nH]c3ccccc23)[C@]2(C(=O)N(N=C2C1)c1ccccc1)C)CC.O(C(=O)[C@H]1c2c([nH]c3ccccc23)[C@@]2(C(=O)N(N=C2C1)c1ccccc1)C)CC
• Title of publication: Annulation of a Highly Functionalized Diazo Building Block with Indoles under Sc(OTf)₃/Rh₂(OAc)₄ Multicatalysis through Michael Addition/Cyclization Sequence.
• Authors of publication: Sakthivel, Shanmugam; Balamurugan, Rengarajan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12171 - 12183
• a: 14.2131 ± 0.0014 Å
• b: 15.0872 ± 0.0016 Å
• c: 9.4875 ± 0.0008 Å
• α: 90°
• β: 105.673 ± 0.005°
• γ: 90°
• Cell volume: 1958.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1402
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1597
• 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: No
• Has Fobs: No