Information card for entry 2007627

Structure parameters

• Chemical name: N-(2-bromo-4-methylphenyl)-4-methyl-7,8,9,10-tetrahydro-7,8-benzocoumarine- 8,9-aziridine
• Formula: C21 H18 Br N O2
• Calculated formula: C21 H18 Br N O2
• SMILES: Brc1c(N2[C@H]3Cc4ccc5c(cc(=O)oc5c4C[C@@H]23)C)ccc(c1)C.Brc1c(N2[C@@H]3Cc4ccc5c(cc(=O)oc5c4C[C@H]23)C)ccc(c1)C
• Title of publication: An <i>N</i>-Substituted 6,7-Benzocoumarin-8,9-aziridine Derivative
• Authors of publication: Kandasamy Chinnakali; Hoong-Kun Fun; Kamaraj Sriraghavan; Vayalakkavoor T.Ramakrishnan; Ibrahim Abdul Razak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1299 - 1301
• a: 8.2983 ± 0.0001 Å
• b: 14.6086 ± 0.0002 Å
• c: 29.1258 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3530.82 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.0927
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No