Information card for entry 7111386

Structure parameters

• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: O=C(C1=CC[C@@]2([C@@]1(O)CCCC2)C(=O)OCC)C.O=C(C1=CC[C@]2([C@]1(O)CCCC2)C(=O)OCC)C
• Title of publication: Stoichiometric and catalytic reductive aldol cyclizations of alkynediones induced by Stryker's reagent
• Authors of publication: Chiu, Pauline; Leung, Sze Kar
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 20
• Pages of publication: 2308 - 2309
• a: 7.368 ± 0.0015 Å
• b: 9.186 ± 0.0018 Å
• c: 10.64 ± 0.002 Å
• α: 77.73 ± 0.03°
• β: 76.61 ± 0.03°
• γ: 89.91 ± 0.03°
• Cell volume: 683.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No