Information card for entry 7241931

Structure parameters

• Common name: A8 in manuscript
• Formula: C18 H16 O4
• Calculated formula: C18 H16 O4
• SMILES: C(OC/C=C\1COC(=O)O1)c1ccc(cc1)c1ccccc1
• Title of publication: Copper-catalysed synthesis of α-alkylidene cyclic carbonates from propargylic alcohols and CO2
• Authors of publication: Cervantes-Reyes, Alejandro; Farshadfar, Kaveh; Rudolph, Matthias; Rominger, Frank; Schaub, Thomas; Ariafard, Alireza; Hashmi, A. Stephen K.
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 889 - 897
• a: 33.614 ± 0.006 Å
• b: 6.0727 ± 0.001 Å
• c: 14.459 ± 0.003 Å
• α: 90°
• β: 93.236 ± 0.003°
• γ: 90°
• Cell volume: 2946.8 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No