Information card for entry 1554807

Structure parameters

• Common name: 5a in manuscript
• Formula: C27 H23 N O
• Calculated formula: C27 H23 N O
• SMILES: C1(c2cc3ccccc3c(c2c2ccccc12)c1ccccc1)N1CCOCC1
• Title of publication: Direct access to benzo[b]fluorenes via a gold-catalysed A3-coupling strategy
• Authors of publication: Lustosa, Danilo M.; Cieslik, Patrick; Hartmann, Deborah; Bruckhoff, Tim; Rudolph, Matthias; Rominger, Frank; Hashmi, A. Stephen K.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1655
• a: 10.4979 ± 0.0007 Å
• b: 10.7112 ± 0.0007 Å
• c: 10.8365 ± 0.0007 Å
• α: 60.7986 ± 0.0016°
• β: 76.2796 ± 0.0017°
• γ: 71.3801 ± 0.0017°
• Cell volume: 1003.08 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No