Information card for entry 4026996

Structure parameters

• Formula: C31.25 H25 Br N O6
• Calculated formula: C31.25 H25 Br N O6
• SMILES: c1(cc2c3c(c1)C(=O)c1c(cccc1)N3c1c(cccc1OC(=O)[C@]13CC[C@](C1(C)C)(C(=O)O3)C)C2=O)Br.CCCCC
• Title of publication: Apical Functionalization of Chiral Heterohelicenes
• Authors of publication: Sravan K. Surampudi; G. Nagarjuna; Daiki Okamoto; Piyali D. Chaudhuri; D. Venkataraman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2074 - 2079
• a: 8.3538 ± 0.0001 Å
• b: 29.5716 ± 0.0005 Å
• c: 23.3724 ± 0.0004 Å
• α: 90°
• β: 91.021 ± 0.001°
• γ: 90°
• Cell volume: 5772.89 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No