Information card for entry 8106557

Structure parameters

• Common name: Hydroisoquinolinium derivative
• Chemical name: (S)-benzyl 3-(benzylcarbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
• Formula: C25 H24 N2 O3
• Calculated formula: C25 H24 N2 O3
• SMILES: N1(Cc2ccccc2C[C@H]1C(=O)NCc1ccccc1)C(=O)OCc1ccccc1
• Title of publication: Crystal structure of (S)-benzyl 3-(benzylcarba-moyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate, C25H24N2O3
• Authors of publication: Samipillai, Marivel; Govender, Thavendran; Kruger, Hendrik G.; Tricia, Naicker
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 425 - 426
• a: 9.7404 ± 0.0005 Å
• b: 10.0985 ± 0.0005 Å
• c: 10.752 ± 0.0005 Å
• α: 90°
• β: 98.328 ± 0.003°
• γ: 90°
• Cell volume: 1046.45 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No