2-(8-Bromoimidazo[1,2-<i>a</i>]pyridin-2-yl)-<i>N</i>'-[(<i>E</i>)-4-diethylamino-2-hydroxybenzylidene]acetohydrazide dihydrate
Fun, Hoong-Kun; Loh, Wan-Sin; Shenvi, Seema; Isloor, Arun M.; Hegde, Gurumurthy; Acta Crystallographica Section E 68 (2012) o816–o817; doi:10.1107/S160053681200685X

data_2233728
_publ_section_title
;
 2-(8-Bromoimidazo[1,2-<i>a</i>]pyridin-2-yl)-<i>N</i>'-[(<i>E</i>)-4-diethylamino-2-hydroxybenzylidene]acetohydrazide
 dihydrate
;
_journal_coeditor_code           BQ2340
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o816
_journal_page_last               o817
_journal_paper_doi               10.1107/S160053681200685X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H22 Br N5 O2 , 2H2 O'
_chemical_formula_moiety         'C20 H22 Br N5 O2, 2(H2 O)'
_chemical_formula_sum            'C20 H26 Br N5 O4'
_chemical_formula_weight         480.37
_chemical_name_systematic
;
2-(8-Bromoimidazo[1,2-<i>a</i>]pyridin-2-yl)-<i>N</i>'-[(<i>E</i>)-
4-diethylamino-2-hydroxybenzylidene]acetohydrazide dihydrate
;
_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           SHELXL97
_cell_angle_alpha                92.9140(10)
_cell_angle_beta                 96.9490(10)
_cell_angle_gamma                93.9780(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4370(4)
_cell_length_b                   10.6711(5)
_cell_length_c                   11.7559(5)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      2.44
_cell_volume                     1046.23(8)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22937
_diffrn_reflns_theta_full        30.85
_diffrn_reflns_theta_max         30.85
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  0.8692
_exptl_absorpt_correction_T_min  0.5285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.2952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                5841
_reflns_number_total             6491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2340.cif
_cod_data_source_block           I
_cod_database_code               2233728
_cod_database_fobs_code          2233728