Information card for entry 1516798

Structure parameters

• Formula: C14 H15 Br O4
• Calculated formula: C14 H15 Br O4
• SMILES: Brc1ccc(C(=O)O[C@@H]([C@H]2COC(=O)[C@@H]2C)C)cc1
• Title of publication: Endoplasmic Reticulum Stress Suppressive Compounds from the Edible Mushroom Mycoleptodonoides aitchisonii.
• Authors of publication: Choi, Jae-Hoon; Suzuki, Tomohiro; Okumura, Hiroshi; Noguchi, Keiichi; Kondo, Mitsuru; Nagai, Kaoru; Hirai, Hirofumi; Kawagishi, Hirokazu
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 7
• Pages of publication: 1729 - 1733
• a: 6.2502 ± 0.00011 Å
• b: 7.11208 ± 0.00013 Å
• c: 31.0868 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1381.87 ± 0.04 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No