Information card for entry 7151173

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: 12.3636 ± 0.001 Å
• b: 5.2242 ± 0.0004 Å
• c: 13.3704 ± 0.0011 Å
• α: 90°
• β: 97.482 ± 0.002°
• γ: 90°
• Cell volume: 856.24 ± 0.12 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No