Information card for entry 7157858

Structure parameters

• Formula: C50 H32 N2 O2 S2
• Calculated formula: C50 H32 N2 O2 S2
• SMILES: c1(ccccc1c1c2c3ccccc3ccn2c(C(=O)c2ccccc2)c1)SSc1ccccc1c1cc(C(=O)c2ccccc2)n2ccc3ccccc3c12
• Title of publication: Unprecedented access to functionalized pyrrolo[2,1-<i>a</i>]isoquinolines from the domino reaction of isoquinolinium ylides and electrophilic benzannulated heterocycles.
• Authors of publication: Babu, Sheba Ann; A R, Rajalekshmi; P R, Nitha; Omanakuttan, Vishnu K.; P, Rahul; Varughese, Sunil; John, Jubi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 1807 - 1817
• a: 15.23 ± 0.009 Å
• b: 14.373 ± 0.008 Å
• c: 18.32 ± 0.011 Å
• α: 90°
• β: 106.462 ± 0.015°
• γ: 90°
• Cell volume: 3846 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.2278
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No