Information card for entry 4020745

Structure parameters

• Formula: C16 H18 N4 O3 S
• Calculated formula: C16 H18 N4 O3 S
• SMILES: S(=O)(=O)(/N=C(NC(=O)NCc1ccccc1)\N)c1ccc(cc1)C
• Title of publication: Preorganizing Linear (Self-Complementary) Quadruple Hydrogen-Bonding Arrays Using Intramolecular Hydrogen Bonding as the Sole Force
• Authors of publication: Panchami Prabhakaran; Vedavati G. Puranik; Gangadhar J. Sanjayan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 10067 - 10072
• a: 15.733 ± 0.0008 Å
• b: 11.6432 ± 0.0006 Å
• c: 19.0192 ± 0.001 Å
• α: 90°
• β: 102.185 ± 0.001°
• γ: 90°
• Cell volume: 3405.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No