Information card for entry 1508350

Structure parameters

• Formula: C33 H31 Cl2 Fe N3 O2
• Calculated formula: C33 H31 Cl2 Fe N3 O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)Cn1nnc(c1)C(=C(\CC)c1ccc(Cl)cc1)\OC(=O)C(CC)c1ccc(Cl)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Rhodium-Catalyzed Three-Component Reaction between Silylacetylene and Two Ketenes Leading to 1,3-Enynes Bearing a Carboxylic Ester Group via Double Insertion of Ketenes.
• Authors of publication: Ogata, Kenichi; Ohashi, Itsuki; Fukuzawa, Shin-Ichi
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 4214 - 4217
• a: 9.172 ± 0.007 Å
• b: 13.126 ± 0.008 Å
• c: 13.778 ± 0.01 Å
• α: 63.86 ± 0.02°
• β: 84.84 ± 0.05°
• γ: 78.89 ± 0.04°
• Cell volume: 1461.2 ± 1.8 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.2222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No