Information card for entry 1507810

Structure parameters

• Formula: C38 H34 N2
• Calculated formula: C38 H34 N2
• SMILES: [C@H]1([C@@H](c2ccccc2)N(CCN1Cc1ccccc1)[C@@H](c1ccccc1)C#Cc1ccccc1)c1ccccc1
• Title of publication: Highly enantioselective synthesis of chiral allenes by sequential creation of stereogenic center and chirality transfer in a single pot operation.
• Authors of publication: Periasamy, Mariappan; Sanjeevakumar, Nalluri; Dalai, Manasi; Gurubrahamam, Ramani; Reddy, Polimera Obula
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 2932 - 2935
• a: 15.001 ± 0.003 Å
• b: 13.206 ± 0.003 Å
• c: 15.517 ± 0.003 Å
• α: 90°
• β: 102.3 ± 0.03°
• γ: 90°
• Cell volume: 3003.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No