Information card for entry 1507978

Structure parameters

• Formula: C30 H35 Cl N4 O4
• Calculated formula: C30 H35 Cl N4 O4
• SMILES: Clc1cc(ccc1)[C@@H](N(NC(=O)c1ccccc1)Cc1ccccc1)C(=N#N)C(=O)OC(C(C)C)C(C)C.O
• Title of publication: Generation and exploitation of acyclic azomethine imines in chiral Brønsted acid catalysis.
• Authors of publication: Hashimoto, Takuya; Kimura, Hidenori; Kawamata, Yu; Maruoka, Keiji
• Journal of publication: Nature chemistry
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 642 - 646
• a: 9.48719 ± 0.00017 Å
• b: 12.8846 ± 0.0003 Å
• c: 12.0111 ± 0.0003 Å
• α: 90°
• β: 96.4486 ± 0.001°
• γ: 90°
• Cell volume: 1458.93 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No