Information card for entry 2234749

Structure parameters

• Chemical name: 4-Amino-8-cyclopentyloxy-7-methoxy-2<i>H</i>-chromen-2-one monohydrate
• Formula: C15 H19 N O5
• Calculated formula: C15 H19 N O5
• SMILES: O=c1oc2c(c(N)c1)ccc(OC)c2OC1CCCC1.O
• Title of publication: 4-Amino-8-cyclopentyloxy-7-methoxy-2<i>H</i>-chromen-2-one monohydrate
• Authors of publication: Ding, Man-Hua; Jiang, Xiao-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1397
• a: 20.3651 ± 0.0004 Å
• b: 7.43162 ± 0.00016 Å
• c: 19.4049 ± 0.0004 Å
• α: 90°
• β: 91.0792 ± 0.0018°
• γ: 90°
• Cell volume: 2936.33 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes