Information card for entry 7156350

Structure parameters

• Formula: C42 H35.85 Cl4.15 N4 O8
• Calculated formula: C42 H35.85 Cl4.15 N4 O8
• 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: 10.5565 ± 0.0002 Å
• b: 14.9406 ± 0.0002 Å
• c: 25.9563 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4093.84 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections: 0.1506
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9821
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No