Information card for entry 1543509

Structure parameters

• Formula: C13 H15 N3 O3
• Calculated formula: C13 N3 O3
• SMILES: O=C(OC)N1[C@@H](C[C@@H]2c3ccccc3N[C@H]12)C(=O)N
• Title of publication: Cyclisations of Tryptophans. IV. Cyclisation of Nb-Acyl-L-Tryptophanamides
• Authors of publication: Holst, Pia Bachmann; Anthoni, Uffe; Christophersen, Carsten; Larsen, Sine; Nielsen, Per Halfdan; Puschl, Ask
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1998
• Journal volume: 52
• Pages of publication: 683 - 693
• a: 8.554 ± 0.004 Å
• b: 10.499 ± 0.002 Å
• c: 13.389 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1202.4 ± 0.7 ų
• Ambient diffraction temperature: 122 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0304
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No