Information card for entry 7113303

Structure parameters

• Formula: C19 H17 Cl N2 O2
• Calculated formula: C19 H17 Cl N2 O2
• SMILES: c1(c(ccc2c1ncnc2[C@H]1CCc2c1cc(cc2)Cl)OC)OC
• Title of publication: Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1
• Authors of publication: Humphrey, John M.; Yang, Eddie; Ende, Christopher W. am; Arnold, Eric P.; Head, Jenna L.; Jenkinson, Stephen; Lebel, Lorraine A.; Liras, Spiros; Pandit, Jayvardhan; Samas, Brian; Vajdos, Felix; Simons, Samuel P.; Evdokimov, Artem; Mansour, Mahmoud; Menniti, Frank S.
• Journal of publication: MedChemComm
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1290
• a: 7.3534 ± 0.0003 Å
• b: 25.5994 ± 0.0008 Å
• c: 9.1479 ± 0.0003 Å
• α: 90°
• β: 95.024 ± 0.002°
• γ: 90°
• Cell volume: 1715.41 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No