Information card for entry 4021618

Structure parameters

• Formula: C22 H28 Br N O4
• Calculated formula: C22 H28 Br N O4
• SMILES: N(C(=O)OC[C@@H]1[C@@H](COC(=O)C)[C@]2(CC=CC[C@@H]2CC1)C)c1ccc(Br)cc1.N(C(=O)OC[C@H]1[C@H](COC(=O)C)[C@@]2(CC=CC[C@H]2CC1)C)c1ccc(Br)cc1
• Title of publication: Computationally Guided Organometallic Chemistry: Preparation of the Heptacyclic Pyrazine Core of Ritterazine N
• Authors of publication: Douglass F. Taber; Karen V. Taluskie
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2797 - 2801
• a: 7.3743 ± 0.0009 Å
• b: 10.88 ± 0.0013 Å
• c: 13.1998 ± 0.0016 Å
• α: 86.359 ± 0.002°
• β: 78.295 ± 0.002°
• γ: 78.992 ± 0.002°
• Cell volume: 1017.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No