Information card for entry 8100836

Structure parameters

• Chemical name: 8-chloro-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one
• Formula: C11 H7 Cl N2 O3 S
• Calculated formula: C11 H7 Cl N2 O3 S
• SMILES: Clc1cc2S(=O)(=O)n3c(C(=O)Nc2cc1)ccc3
• Title of publication: Crystal structure of 7-chloropyrrolo[1,2-b][1,2,5]benzothiadiazepin-10(11H)-one-5,5-dioxide, C~11~H~7~N~2~O~3~ClS
• Authors of publication: Ettorre, Alessandro; Sivestri, Romano; Artico, Marino; Massa, Silvio; La Colla, Paolo
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2001
• Journal volume: 216
• Journal issue: 1
• Pages of publication: 57 - 58
• a: 7.066 ± 0.009 Å
• b: 21.069 ± 0.005 Å
• c: 7.663 ± 0.001 Å
• α: 90°
• β: 93.69 ± 0.01°
• γ: 90°
• Cell volume: 1138.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.06
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No