Information card for entry 4512676

Structure parameters

• Formula: C17 H20 Br N3 O3 S
• Calculated formula: C17 H20 Br N3 O3 S
• SMILES: Brc1cc(N(=O)=O)cc2c1N(C1N(C2=O)C(SC1(C)C)(C)C)CC=C
• Title of publication: Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.
• Authors of publication: Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen
• Journal of publication: ACS combinatorial science
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 202 - 207
• a: 6.9859 ± 0.0003 Å
• b: 8.9912 ± 0.0004 Å
• c: 15.1002 ± 0.0007 Å
• α: 73.049 ± 0.002°
• β: 81.912 ± 0.002°
• γ: 82.561 ± 0.002°
• Cell volume: 894.31 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No