Information card for entry 2229743

Structure parameters

• Chemical name: <i>rac</i>-(3<i>S</i>,4<i>S</i>)-3-Hydroxy-4-phenyl-1-[(<i>S</i>)-(3-phenyl- 4,5-dihydro-1,2-oxazol-5-yl)methyl]-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin- 2(3<i>H</i>)-one
• Formula: C25 H23 N3 O3
• Calculated formula: C25 H23 N3 O3
• SMILES: O=C1[C@@H](O)[C@@H](Nc2c(N1C[C@H]1ON=C(C1)c1ccccc1)cccc2)c1ccccc1.O=C1[C@H](O)[C@H](Nc2c(N1C[C@@H]1ON=C(C1)c1ccccc1)cccc2)c1ccccc1
• Title of publication: <i>rac</i>-(3<i>S</i>,4<i>S</i>)-3-Hydroxy-4-phenyl-1-[(<i>S</i>)-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Authors of publication: Rida, Mohamed; Essassi, El Mokhtar; Massip, Stéphane; Lazar, Saïd; Zouihri, Hafid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o945 - o946
• a: 8.981 ± 0.002 Å
• b: 9.044 ± 0.002 Å
• c: 13.685 ± 0.001 Å
• α: 95.373 ± 0.01°
• β: 102.433 ± 0.01°
• γ: 100.03 ± 0.02°
• Cell volume: 1058.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes