Information card for entry 1504218

Structure parameters

• Formula: C26 H21 O3
• Calculated formula: C26 H21 O3
• SMILES: OC(=O)[C@H]1[C@H](c2ccccc2)C(=C\c2ccccc2)\Oc2ccccc12.O1c2c([C@H](C(=O)O)[C@H](/C1=C/c1ccccc1)c1ccccc1)cccc2.c1ccccc1
• Title of publication: Stereoselective construction of substituted chromans by palladium-catalyzed cyclization of propargylic carbonates with 2-(2-hydroxyphenyl)acetates.
• Authors of publication: Yoshida, Masahiro; Higuchi, Mariko; Shishido, Kozo
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 4752 - 4755
• a: 8.4452 ± 0.0008 Å
• b: 10.6647 ± 0.0009 Å
• c: 11.566 ± 0.001 Å
• α: 82.23 ± 0.002°
• β: 89.149 ± 0.002°
• γ: 77.425 ± 0.002°
• Cell volume: 1007.26 ± 0.15 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No