Information card for entry 2006538

Structure parameters

• Chemical name: (11R-trans)-11-ethylthio-1,2,3,10,11,11a-hexahydro‒5H-pyrrolo[2,1-c][1,4] benzodiazepin-5-one
• Formula: C14 H18 N2 O S
• Calculated formula: C14 H18 N2 O S
• SMILES: CCS[C@H]1Nc2ccccc2C(=O)N2[C@H]1CCC2
• Title of publication: (11<i>R</i>,11a<i>S</i>-<i>trans</i>)-11-Ethylthio-2,3,5,10,11,11a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepin-5-one
• Authors of publication: Kubicki, Maciej; Szkaradzińska, Maria B.; Codding, Penelope W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1288 - 1290
• a: 8.985 ± 0.0008 Å
• b: 8.985 ± 0.0008 Å
• c: 17.1652 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1385.75 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections: 0.1476
• Weighted residual factors for significantly intense reflections: 0.1443
• Goodness-of-fit parameter for all reflections: 1.083
• Goodness-of-fit parameter for significantly intense reflections: 1.115
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No