Information card for entry 7152073

Structure parameters

• Common name: Boc-Ala-CuM
• Formula: C17 H21 N O5
• Calculated formula: C17 H21 N O5
• SMILES: O(C(C)(C)C)C(=O)N[C@@H](C)c1cc(=O)oc2cc(OC)ccc12
• Title of publication: A facile transformation of amino acids to functionalized coumarins.
• Authors of publication: Bandyopadhyay, Anupam; Gopi, Hosahudya N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 8089 - 8095
• a: 5.122 ± 0.003 Å
• b: 10.084 ± 0.006 Å
• c: 16.501 ± 0.01 Å
• α: 90°
• β: 96.062 ± 0.013°
• γ: 90°
• Cell volume: 847.5 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Ambient diffracton pressure: 101.325 kPa
• 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: 0.0642
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No