Information card for entry 7053538

Structure parameters

• Formula: C9 H10 O3
• Calculated formula: C9 H10 O3
• Title of publication: Chirality influence on the aggregation of methyl mandelate
• Authors of publication: Albrecht, Merwe; Borba, Ana; Le Barbu-Debus, Katia; Dittrich, Birger; Fausto, Rui; Grimme, Stefan; Mahjoub, Ahmed; Nedić, Marija; Schmitt, Ulrich; Schrader, Lena; Suhm, Martin A.; Zehnacker-Rentien, Anne; Zischang, Julia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1266
• a: 7.8825 ± 0.0004 Å
• b: 20.1054 ± 0.0011 Å
• c: 10.7516 ± 0.0005 Å
• α: 90°
• β: 91.033 ± 0.003°
• γ: 90°
• Cell volume: 1703.65 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 2.2645
• Diffraction radiation wavelength: 1.54188 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No