Information card for entry 7156348

Structure parameters

• Formula: C31 H25 N3 O4 S
• Calculated formula: C31 H25 N3 O4 S
• Title of publication: Cascade reactions of indigo with oxiranes and aziridines: efficient access to dihydropyrazinodiindoles and spiro-oxazocinodiindoles.
• Authors of publication: Butler, Nicholas M.; Hendra, Rudi; Bremner, John B.; Willis, Anthony C.; Lucantoni, Leonardo; Avery, Vicky M.; Keller, Paul A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 33
• Pages of publication: 6006 - 6016
• a: 23.5193 ± 0.0013 Å
• b: 11.6263 ± 0.0007 Å
• c: 9.3856 ± 0.0005 Å
• α: 90°
• β: 90.966 ± 0.005°
• γ: 90°
• Cell volume: 2566.1 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.117
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections: 0.1532
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0135
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No