Information card for entry 2227670

Structure parameters

• Chemical name: 1-[(4-Chlorophenyl)(phenylimino)methyl]-7-methoxy-2-naphthol‒ 1,4-diazabicyclo[2.2.2]octane (2/1)
• Formula: C54 H48 Cl2 N4 O4
• Calculated formula: C54 H48 Cl2 N4 O4
• SMILES: C1CN2CCN1CC2.COc1ccc2c(c1)c(c(cc2)O)/C(=N\c1ccccc1)/c1ccc(cc1)Cl.COc1ccc2c(c1)c(c(cc2)O)/C(=N\c1ccccc1)/c1ccc(cc1)Cl
• Title of publication: 1-[(4-Chlorophenyl)(phenylimino)methyl]-7-methoxy-2-naphthol‒1,4-diazabicyclo[2.2.2]octane (2/1)
• Authors of publication: Nagasawa, Atsushi; Mitsui, Ryosuke; Kato, Yuichi; Okamoto, Akiko; Yonezawa, Noriyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2498
• a: 25.0027 ± 0.0005 Å
• b: 9.92298 ± 0.00018 Å
• c: 20.0052 ± 0.0004 Å
• α: 90°
• β: 114.621 ± 0.001°
• γ: 90°
• Cell volume: 4512.07 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes