Information card for entry 8106163

Structure parameters

• Formula: C22 H20 Br N3 O2
• Calculated formula: C22 H20 Br N3 O2
• SMILES: c1(c(c2c(C(=O)N(C(=O)N2C)C)n1C)c1ccccc1)Cc1ccc(cc1)Br
• Title of publication: The crystal structure of 6-(4-bromobenzyl)-1,3,5-trimethyl-7-phenyl-1,5-dihydro-2H-pyrrolo[3,2-d]pyrimidine-2,4(3H)-dione, C22H20BrN3O2
• Authors of publication: Alexander, Orbett T.; Donka, Rajasekhar; Tonder, Johannes H. van; Bezuidenhoudt, Barend C.B.; Visser, Hendrik G.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 3
• Pages of publication: 395 - 397
• a: 15.889 ± 0.012 Å
• b: 16.332 ± 0.013 Å
• c: 7.324 ± 0.005 Å
• α: 90°
• β: 94.985 ± 0.005°
• γ: 90°
• Cell volume: 1893 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No