Information card for entry 1505456

Structure parameters

• Formula: C24 H29 N O2
• Calculated formula: C24 H29 N O2
• SMILES: N(C(=O)OC(C)(C)C)CC[C@H]1CC[C@H]2c3c([C@@H]12)cc(cc3)c1ccccc1.N(C(=O)OC(C)(C)C)CC[C@@H]1CC[C@@H]2c3c([C@H]12)cc(cc3)c1ccccc1
• Title of publication: Palladium-catalyzed synthesis of cyclopentane-fused benzocyclobutenes via tandem directed carbopalladation/C-H bond functionalization.
• Authors of publication: Bertrand, Myra Beaudoin; Wolfe, John P.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 3073 - 3075
• a: 15.224 ± 0.003 Å
• b: 14.665 ± 0.003 Å
• c: 9.2482 ± 0.0017 Å
• α: 90°
• β: 104.47 ± 0.003°
• γ: 90°
• Cell volume: 1999.3 ± 0.7 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No