Information card for entry 1502597

Structure parameters

• Formula: C28 H23 N O3
• Calculated formula: C28 H23 N O3
• SMILES: O(C(=O)[C@]12NC=C(C(=O)c3ccc(C)cc3)[C@H]1c1ccccc1/C2=C/c1ccccc1)C
• Title of publication: An efficient route to tetrahydroindeno[2,1-b]pyrroles via a base-promoted reaction of (E)-2-alkynylphenylchalcone with 2-isocyanoacetate.
• Authors of publication: Zheng, Danqing; Li, Shaoyu; Luo, Yong; Wu, Jie
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6402 - 6405
• a: 8.03 ± 0.004 Å
• b: 9.784 ± 0.005 Å
• c: 27.646 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2172 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No