Information card for entry 7152549

Structure parameters

• Formula: C33 H32 N2 O10 S2
• Calculated formula: C33 H32 N2 O10 S
• SMILES: S(=O)(=O)(n1c2[C@@]34N(CCc2c2c1cccc2)[C@]1([C@H](C(=O)OC)C[C@H]1[C@@H]3C(=C4C(=O)OC)C(=O)OC)C(=O)OC)c1ccc(cc1)C.S(=O)(=O)(n1c2[C@]34N(CCc2c2c1cccc2)[C@@]1([C@@H](C(=O)OC)C[C@@H]1[C@H]3C(=C4C(=O)OC)C(=O)OC)C(=O)OC)c1ccc(cc1)C
• Title of publication: Medium-sized and strained heterocycles from non-catalysed and gold-catalysed conversions of β-carbolines.
• Authors of publication: Medina, Sandra; González-Gómez, Alvaro; Domínguez, Gema; Pérez-Castells, Javier
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 35
• Pages of publication: 7167 - 7176
• a: 11.135 ± 0.002 Å
• b: 11.251 ± 0.002 Å
• c: 14.491 ± 0.003 Å
• α: 106.087 ± 0.004°
• β: 90.501 ± 0.004°
• γ: 114.229 ± 0.004°
• Cell volume: 1575.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2642
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.2485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No