Information card for entry 2232210

Structure parameters

• Chemical name: (6a<i>S</i>*,6b<i>S</i>*,11<i>R</i>*,11a<i>R</i>*)-6-(2-Furylmethyl)-5,12- dioxo-5,6,6a,6b,7,11,11a,12-octahydrofuro[3',2':5,6]isoindolo[2,1- <i>a</i>]quinazoline-11-carboxylic acid
• Formula: C23 H18 N2 O6
• Calculated formula: C23 H18 N2 O6
• SMILES: O=C1c2ccccc2N2[C@H](N1Cc1occc1)[C@H]1Cc3occc3[C@@H]([C@@H]1C2=O)C(=O)O.O=C1c2ccccc2N2[C@@H](N1Cc1occc1)[C@@H]1Cc3occc3[C@H]([C@H]1C2=O)C(=O)O
• Title of publication: (6a<i>S</i>*,6b<i>S</i>*,11<i>R</i>*,11a<i>R</i>*)-6-(2-Furylmethyl)-5,12-dioxo-5,6,6a,6b,7,11,11a,12-octahydrofuro[3',2':5,6]isoindolo[2,1-<i>a</i>]quinazoline-11-carboxylic acid
• Authors of publication: Obushak, Mykola D.; Horak, Yuri I.; Zaytsev, Vladimir P.; Motorygina, Ekaterina L.; Zubkov, Fedor I.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3031 - o3032
• a: 8.2364 ± 0.0005 Å
• b: 16.9882 ± 0.001 Å
• c: 13.1568 ± 0.0008 Å
• α: 90°
• β: 99.102 ± 0.001°
• γ: 90°
• Cell volume: 1817.74 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes