Information card for entry 4020553

Structure parameters

• Formula: C9 H12 N2 O4
• Calculated formula: C9 H12 N2 O4
• SMILES: OC[C@@H](O)CNc1c(cccc1)N(=O)=O
• Title of publication: Chiral 1,2- and 1,3-Diol-Functionalized Chromophores as Lego Building Blocks for Coupled Structures
• Authors of publication: Stefan Spange; Katja Hofmann; Bernhard Walfort; Tobias Rüffer; Heinrich Lang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 8564 - 8567
• a: 6.8961 ± 0.0004 Å
• b: 14.1021 ± 0.0008 Å
• c: 20.3417 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1978.2 ± 0.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 23
• Hermann-Mauguin space group symbol: I 2 2 2
• Hall space group symbol: I 2 2
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No