Information card for entry 2000155

Structure parameters

• Chemical name: (11aS)-1,2,3,10,11,11a-Hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione dihydrate
• Formula: C12 H16 N2 O4
• Calculated formula: C12 H16 N2 O4
• Title of publication: Structures of two DNA minor-groove binders, based on pyrrolo[2,1-<i>c</i>][1,4]benzodiazepines
• Authors of publication: Neidle, S.; Webster, G. D.; Jones, G. B.; Thurston, D. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1991
• Journal volume: 47
• Journal issue: 12
• Pages of publication: 2678 - 2680
• a: 8.717 ± 0.002 Å
• b: 6.927 ± 0.001 Å
• c: 10.95 ± 0.002 Å
• α: 90°
• β: 113.01 ± 0.02°
• γ: 90°
• Cell volume: 608.6 ± 0.2 ų
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No