Information card for entry 4132379

Structure parameters

• Common name: RajanBabu 1617
• Formula: C31 H31 Br N Ni O2 P
• Calculated formula: C31 H31 Br N Ni O2 P
• SMILES: [C@H](C)(c1ccccc1)N([C@@H](C)c1ccccc1)[P]1(Oc2ccccc2c2ccccc2O1)[Ni]12([CH2]=[CH]1C2)Br
• Title of publication: Broadly Applicable Stereoselective Syntheses of Serrulatane, Amphilectane Diterpenes, and Their Diastereoisomeric Congeners Using Asymmetric Hydrovinylation for Absolute Stereochemical Control.
• Authors of publication: Tenneti, Srinivasarao; Biswas, Souvagya; Cox, Glen Adam; Mans, Daniel J.; Lim, Hwan Jung; RajanBabu, T. V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 31
• Pages of publication: 9868 - 9881
• a: 8.2162 ± 0.0001 Å
• b: 18.1432 ± 0.0002 Å
• c: 9.8241 ± 0.0001 Å
• α: 90°
• β: 110.383 ± 0.004°
• γ: 90°
• Cell volume: 1372.76 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No