Information card for entry 4512678

Structure parameters

• Formula: C18 H21 N3 O4
• Calculated formula: C18 H21 N3 O4
• 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: 10.3503 ± 0.0006 Å
• b: 21.2485 ± 0.0012 Å
• c: 7.497 ± 0.0004 Å
• α: 90°
• β: 92.7326 ± 0.0017°
• γ: 90°
• Cell volume: 1646.93 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No