2-(4-Methoxyphenyl)-6-trifluoromethyl-1<i>H</i>-pyrrolo[3,2-<i>c</i>]quinoline monohydrate
Dutkiewicz, Grzegorz; Mayekar, Anil N.; Yathirajan, H. S.; Narayana, B.; Kubicki, Maciej; Acta Crystallographica Section E 66 (2010) o1111–o1112; doi:10.1107/S1600536810013644

data_2225902
_publ_section_title
;
 2-(4-Methoxyphenyl)-6-trifluoromethyl-1<i>H</i>-pyrrolo[3,2-<i>c</i>]quinoline
 monohydrate
;
_journal_coeditor_code           IM2190
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1111
_journal_page_last               o1112
_journal_paper_doi               10.1107/S1600536810013644
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H13 F3 N2 O, H2 O'
_chemical_formula_moiety         'C19 H13 F3 N2 O, H2 O'
_chemical_formula_sum            'C19 H15 F3 N2 O2'
_chemical_formula_weight         360.33
_chemical_name_systematic
;
2-(4-Methoxyphenyl)-6-trifluoromethyl-1<i>H</i>-pyrrolo[3,2-<i>c</i>]quinoline
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.743(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8380(10)
_cell_length_b                   7.0432(5)
_cell_length_c                   17.758(2)
_cell_measurement_reflns_used    3587
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      75.1971
_cell_measurement_theta_min      3.2685
_cell_volume                     1688.1(3)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009))'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009))'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009))'
_computing_molecular_graphics
;
<i>Stereochemical Workstation Operation Manual</i> (Siemens, 1989) and
<i>Mercury</i> (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 5.2679
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova (single source at offset) Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5601
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         75.32
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.208
_refine_ls_extinction_coef       0.0039(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.1838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2767
_reflns_number_total             3304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2190.cif
_cod_data_source_block           I
_cod_original_cell_volume        1688.2(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225902
_cod_database_fobs_code          2225902