Information card for entry 7157857

Structure parameters

• Formula: C26 H18 Br N3 O2 S
• Calculated formula: C26 H18 Br N3 O2 S
• 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: 10.479 ± 0.006 Å
• b: 11.171 ± 0.005 Å
• c: 12.25 ± 0.006 Å
• α: 64.87 ± 0.05°
• β: 73.59 ± 0.06°
• γ: 66.24 ± 0.05°
• Cell volume: 1177.4 ± 1.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1614
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No