4-Chlorobenzaldehyde (1-isobutyl-1<i>H</i>-imidazo[4,5-<i>c</i>]quinolin-4-yl)hydrazone monohydrate
Loh, Wan-Sin; Fun, Hoong-Kun; Kayarmar, Reshma; Viveka, S.; Nagaraja, G. K.; Acta Crystallographica Section E 67 (2011) o407–o408; doi:10.1107/S1600536811001577

data_2229109
_publ_section_title
;
 4-Chlorobenzaldehyde
 (1-isobutyl-1<i>H</i>-imidazo[4,5-<i>c</i>]quinolin-4-yl)hydrazone
 monohydrate
;
_journal_coeditor_code           IS2658
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o407
_journal_page_last               o408
_journal_paper_doi               10.1107/S1600536811001577
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H20 Cl N5, H2 O'
_chemical_formula_moiety         'C21 H20 Cl N5, H2 O'
_chemical_formula_sum            'C21 H22 Cl N5 O'
_chemical_formula_weight         395.89
_chemical_name_systematic
;
4-Chlorobenzaldehyde
(1-isobutyl-1<i>H</i>-imidazo[4,5-<i>c</i>]quinolin-4-yl)hydrazone 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                 117.809(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4117(3)
_cell_length_b                   18.2365(6)
_cell_length_c                   11.9019(3)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.46
_cell_measurement_theta_min      3.99
_cell_volume                     1998.85(11)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39468
_diffrn_reflns_theta_full        37.56
_diffrn_reflns_theta_max         37.56
_diffrn_reflns_theta_min         3.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.9036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         10411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0715P)^2^+0.4845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                8351
_reflns_number_total             10411
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2658.cif
_cod_data_source_block           I
_cod_original_cell_volume        1998.85(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229109
_cod_database_fobs_code          2229109