Information card for entry 2010872

Structure parameters

• Chemical name: 1,2-dihydro-2-(1,2-dihydroxyprop-2-yl)-8H-furo[2,3-h]benzopyran-8-one monohydrate
• Formula: C14 H16 O6
• Calculated formula: C14 H16 O6
• SMILES: o1c2c3C[C@H](Oc3ccc2ccc1=O)[C@@](O)(CO)C.O
• Title of publication: A chiral furocoumarin
• Authors of publication: Billiot, Fereshteh Haddadian; Billodeaux, Damon R.; Watkins, Steven F.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: e136 - e137
• a: 7.1304 ± 0.0004 Å
• b: 6.9381 ± 0.0004 Å
• c: 13.415 ± 0.0007 Å
• α: 90°
• β: 90.901 ± 0.004°
• γ: 90°
• Cell volume: 663.58 ± 0.06 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 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: 0.038
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes