Information card for entry 7151174

Structure parameters

• Formula: C21 H24 N2 O
• Calculated formula: C21 H24 N2 O
• SMILES: O=C(N[C@@H](C)c1ccccc1)C1=C(c2ccccc2N([C@H]1C)C)C
• Title of publication: Consideration of molecular arrangements in regio- and enantioselective reduction of an NAD model compound controlled by carbonyl oxygen orientation.
• Authors of publication: Mikata, Yuji; Aida, Shiho; Inaba, Yoko; Yano, Shigenobu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 23
• Pages of publication: 3834 - 3841
• a: 5.3478 ± 0.001 Å
• b: 13.519 ± 0.003 Å
• c: 23.99 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1734.4 ± 0.6 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No