6,7-Dimethoxy-<i>N</i>-[3-(trifluoromethyl)phenyl]quinazolin-4-amine ethanol disolvate
Xia, Min; Acta Crystallographica Section E 61 (2005) o3380–o3382; doi:10.1107/S1600536805029521

data_2206930
_publ_section_title
;
 6,7-Dimethoxy-<i>N</i>-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
 ethanol disolvate
;
_journal_coeditor_code           CV6573
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3380
_journal_page_last               o3382
_journal_paper_doi               10.1107/S1600536805029521
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C17 H14 F3 N3 O2, 2C2 H6 O'
_chemical_formula_moiety         'C17 H14 F3 N3 O2, 2C2 H6 O'
_chemical_formula_sum            'C21 H26 F3 N3 O4'
_chemical_formula_weight         441.45
_chemical_name_systematic
;6,7-Dimethoxy-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine diethanol
 solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.652(4)
_cell_angle_beta                 89.4930(10)
_cell_angle_gamma                77.484(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7035(7)
_cell_length_b                   9.7426(8)
_cell_length_c                   14.5212(9)
_cell_measurement_reflns_used    4851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.26
_cell_volume                     1131.52(15)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8371
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.442
_refine_ls_extinction_coef       0.028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0909P)^2^+0.4785P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                3264
_reflns_number_total             3972
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6573.cif
_cod_data_source_block           I
_cod_database_code               2206930
_cod_database_fobs_code          2206930