Information card for entry 2015308

Structure parameters

• Common name: perhydro-pyrrolo-benzofuran
• Chemical name: 6,6,8a-trimethyl-1-(3-pyridyl)-3a,6,7,8a-tetrahydro- 1H-[1]benzofuro[2,3-b]pyrrole-2,4(3H,5H)-dione
• Formula: C18 H20 N2 O3
• Calculated formula: C18 H20 N2 O3
• SMILES: N1(C(=O)C[C@H]2C3=C(CC(CC3=O)(C)C)O[C@@]12C)c1cnccc1.N1(C(=O)C[C@@H]2C3=C(CC(CC3=O)(C)C)O[C@]12C)c1cnccc1
• Title of publication: Conformations of three heterocyclic perhydropyrrolobenzofurans and polymeric assembly <i>via</i> co-operative intermolecular C—H···O hydrogen bonds
• Authors of publication: Yathirajan, H. S.; Narasegowda, R. S.; Lynch, D. E.; Narasimhamurthy, T.; Rathore, R. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o277 - o280
• a: 7.233 ± 0.0002 Å
• b: 9.8165 ± 0.0003 Å
• c: 11.6008 ± 0.0003 Å
• α: 78.541 ± 0.002°
• β: 78.992 ± 0.002°
• γ: 77.302 ± 0.001°
• Cell volume: 778.13 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.043
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes