Information card for entry 2011720

Structure parameters

• Formula: C17 H23 N O2
• Calculated formula: C17 H23 N O2
• SMILES: COc1ccc2CCC[C@@H](c2c1)CCNC(=O)C1CC1
• Title of publication: Absolute configuration of <i>N</i>-[(‒)-2-(7-methoxy-1,2,3,4-tetrahydro-1-naphthyl)ethyl]cyclopropylcarboxamide, a highly potent and selective melatonin analogue
• Authors of publication: Abdelhalim, Guelzim; Belloli, Emmanuelle; Yous, Said; Vaccher, Claude
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 100 - 101
• a: 6.6653 ± 0.0006 Å
• b: 5.0767 ± 0.0004 Å
• c: 22.615 ± 0.002 Å
• α: 90°
• β: 95.262 ± 0.002°
• γ: 90°
• Cell volume: 762.02 ± 0.11 ų
• Cell temperature: 293 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No