Crystal structure of (<i>E</i>)-9-({[4-(diethylamino)phenyl]imino}methyl)-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrido[3,2,1-<i>ij</i>]quinolin-8-ol
Faizi, Md. Serajul Haque; Ahmad, Musheer; Kapshuk, Anatoly A.; Golenya, Irina A.; Acta Crystallographica Section E 73 (2017) 38–40; doi:10.1107/S2056989016019733

data_2241982
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-9-({[4-(diethylamino)phenyl]imino}methyl)-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrido[3,2,1-<i>ij</i>]quinolin-8-ol
;
_journal_coeditor_code           SU5338
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              38
_journal_page_last               40
_journal_paper_doi               10.1107/S2056989016019733
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C23 H29 N3 O'
_chemical_formula_moiety         'C23 H29 N3 O'
_chemical_formula_sum            'C23 H29 N3 O'
_chemical_formula_weight         363.49
_chemical_name_systematic
(<i>E</i>)-9-({[4-(Diethylamino)phenyl]imino}methyl)-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrido[3,2,1-<i>ij</i>]quinolin-8-ol
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.68(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.565(2)
_cell_length_b                   8.0504(16)
_cell_length_c                   20.665(4)
_cell_measurement_reflns_used    1274
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.80
_cell_volume                     1906.7(6)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.719
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_correction_T_min  0.8944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.245
_refine_ls_extinction_coef       0.0087(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3900
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0313P)^2^+1.5846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                2582
_reflns_number_total             3900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5338sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1906.7(7)
_cod_database_code               2241982
_shelx_hkl_checksum              31120
_shelx_res_checksum              55347