Information card for entry 2218285

Structure parameters

• Chemical name: (<i>S</i>)-Ethyl 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate
• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: C1c2ccccc2N=C2CC[C@@H](C(=O)OCC)N12
• Title of publication: (<i>S</i>)-Ethyl 1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazoline-1-carboxylate
• Authors of publication: Ma, Chao; Du, Gui-Jie; Tian, Yu; Sha, Yu; Cheng, Mao-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o815
• a: 6.0545 ± 0.0008 Å
• b: 9.1438 ± 0.0013 Å
• c: 11.5228 ± 0.0016 Å
• α: 90°
• β: 92.905 ± 0.002°
• γ: 90°
• Cell volume: 637.1 ± 0.15 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes