9-(1<i>H</i>-Benzo[<i>d</i>]imidazol-2-yl)-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrido[3,2,1-<i>ij</i>]quinoline
González, Gerardo García; Unnamatla, M. V. Basavanag; IUCrData 2 (2017) x170445–; doi:10.1107/S241431461700445X

data_1546655
_publ_section_title
;
 9-(1<i>H</i>-Benzo[<i>d</i>]imidazol-2-yl)-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrido[3,2,1-<i>ij</i>]quinoline
;
_journal_coeditor_code           BH4024
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170445
_journal_paper_doi               10.1107/S241431461700445X
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C19 H19 N3'
_chemical_formula_moiety         'C19 H19 N3'
_chemical_formula_sum            'C19 H19 N3'
_chemical_formula_weight         289.37
_chemical_name_systematic
9-(1<i>H</i>-Benzo[<i>d</i>]imidazol-2-yl)-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrido[3,2,1-<i>ij</i>]quinoline
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0540(11)
_cell_length_b                   11.2639(6)
_cell_length_c                   9.6184(5)
_cell_measurement_reflns_used    2311
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3890
_cell_measurement_theta_min      4.4230
_cell_volume                     1522.62(16)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.0945
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type
'Rigaku OD SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4617
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.396
_diffrn_reflns_theta_min         3.417
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.533
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.262
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2727
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.6633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                2528
_reflns_number_total             2727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4024sup1.cif
_cod_data_source_block           I
_cod_database_code               1546655
_cod_database_fobs_code          1546655
_shelx_hkl_checksum              63063
_shelx_res_checksum              28335