Information card for entry 2105705

Structure parameters

• Chemical name: 2-amino-4-methylpyrimidine, 2-methylbenzoic acid
• Formula: C13 H15 N3 O2
• Calculated formula: C13 H15 N3 O2
• SMILES: OC(=O)c1ccccc1C.Cc1ccnc(n1)N
• Title of publication: Significant progress in predicting the crystal structures of small organic molecules ‒ a report on the fourth blind test
• Authors of publication: Day, Graeme M.; Cooper, Timothy G.; Cruz-Cabeza, Aurora J.; Hejczyk, Katarzyna E.; Ammon, Herman L.; Boerrigter, Stephan X. M.; Tan, Jeffrey S.; Della Valle, Raffaele G.; Venuti, Elisabetta; Jose, Jovan; Gadre, Shridhar R.; Desiraju, Gautam R.; Thakur, Tejender S.; van Eijck, Bouke P.; Facelli, Julio C.; Bazterra, Victor E.; Ferraro, Marta B.; Hofmann, Detlef W. M.; Neumann, Marcus A.; Leusen, Frank J. J.; Kendrick, John; Price, Sarah L.; Misquitta, Alston J.; Karamertzanis, Panagiotis G.; Welch, Gareth W. A.; Scheraga, Harold A.; Arnautova, Yelena A.; Schmidt, Martin U.; van de Streek, Jacco; Wolf, Alexandra K.; Schweizer, Bernd
• Journal of publication: Acta Crystallographica Section B Structural Science
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: 107 - 125
• a: 7.2795 ± 0.001 Å
• b: 13.6699 ± 0.0018 Å
• c: 12.6695 ± 0.0016 Å
• α: 90°
• β: 96.646 ± 0.003°
• γ: 90°
• Cell volume: 1252.3 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No