Information card for entry 8106492

Structure parameters

• Formula: C16 H20 N4 O2
• Calculated formula: C16 H20 N4 O2
• SMILES: O=C1N(N=C2N(C1C)C(=O)N(C2(C)C)Cc1ccccc1)C
• Title of publication: The twinned crystal structure of (4SR)-7-benzyl-2,4,8,8-tetramethyl-7,8-dihydroimidazo[5,1-c][1,2,4]triazine-3,6(2H,4H)-dione, C16H20N4O2
• Authors of publication: Tzvetkov, Nikolay T.; Neumann, Beate; Stammler, Hans-Georg
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 231 - 233
• a: 9.0959 ± 0.0005 Å
• b: 9.1993 ± 0.0005 Å
• c: 18.5825 ± 0.0009 Å
• α: 100.534 ± 0.004°
• β: 94.12 ± 0.004°
• γ: 94.752 ± 0.004°
• Cell volume: 1517.43 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.2299
• Weighted residual factors for all reflections included in the refinement: 0.2371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No