<i>N</i>'-[(<i>E</i>)-(3-Phenyl-1<i>H</i>-pyrazol-4-yl)methylidene]naphtho[2,1-<i>b</i>]furan-2-carbohydrazide monohydrate
Fun, Hoong-Kun; Loh, Wan-Sin; Malladi, Shridhar; Ganesh, B. M.; Isloor, Arun M.; Acta Crystallographica Section E 67 (2011) o3471–o3472; doi:10.1107/S1600536811050239

data_2232746
_publ_section_title
;
 <i>N</i>'-[(<i>E</i>)-(3-Phenyl-1<i>H</i>-pyrazol-4-yl)methylidene]naphtho[2,1-<i>b</i>]furan-2-carbohydrazide
 monohydrate
;
_journal_coeditor_code           HB6529
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3471
_journal_page_last               o3472
_journal_paper_doi               10.1107/S1600536811050239
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H16 N4 O2, H2 O'
_chemical_formula_moiety         'C23 H16 N4 O2, H2 O'
_chemical_formula_sum            'C23 H18 N4 O3'
_chemical_formula_weight         398.41
_chemical_name_systematic
;
<i>N</i>'-[(<i>E</i>)-(3-Phenyl-1<i>H</i>-pyrazol-4-
yl)methylidene]naphtho[2,1-<i>b</i>]furan-2-carbohydrazide 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                 96.8640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.13830(10)
_cell_length_b                   9.39280(10)
_cell_length_c                   28.4200(4)
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.29
_cell_volume                     1891.86(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            21248
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max_lt       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^)+(0.0566P)^2^+0.4389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                3857
_reflns_number_total             5516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6529.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232746
_cod_database_fobs_code          2232746