Information card for entry 1514880

Structure parameters

• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: O=C(O)[C@@H]([C@H](C(=O)O)CC#C)CC#C.O=C(O)[C@H]([C@@H](C(=O)O)CC#C)CC#C
• Title of publication: Stereo- and regioselective cyclopolymerization of chiral 1,7-octadiynes
• Authors of publication: Unold, Jörg; Wang, Dongren; Frey, Wolfgang; Buchmeiser, Michael R.
• Journal of publication: Polymer Chemistry
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 15
• Pages of publication: 4219
• a: 6.8784 ± 0.0005 Å
• b: 8.2785 ± 0.0006 Å
• c: 8.5427 ± 0.0006 Å
• α: 78.119 ± 0.003°
• β: 87.93 ± 0.003°
• γ: 88.399 ± 0.003°
• Cell volume: 475.61 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No