Information card for entry 7053419

Structure parameters

• Formula: C30 H34 N4 O5
• Calculated formula: C30 H34 N4 O5
• SMILES: O.O=C1N([C@@H]2[C@H](N1C)N(C(=O)N2C)CC)CC.Oc1c(c2c(O)ccc3ccccc23)c2c(cc1)cccc2
• Title of publication: The chiral drug Albicar: resolution of its racemate via complexation with BINOL
• Authors of publication: Lenev, Denis A.; Lyssenko, Konstantin A.; Kostyanovsky, Remir G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 3
• Pages of publication: 403
• a: 9.0758 ± 0.0005 Å
• b: 9.2281 ± 0.0005 Å
• c: 9.3635 ± 0.0005 Å
• α: 64.225 ± 0.001°
• β: 81.697 ± 0.001°
• γ: 70.435 ± 0.001°
• Cell volume: 665.42 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No