(<i>E</i>)-<i>N</i>'-Hydroxy-1,3-diphenyl-4,5-dihydro-1<i>H</i>-pyrazole-5-carboximidamide
Chandra; Srikantamurthy, N.; Umesha, K. B.; Jeyaseelan, S.; Mahendra, M.; Acta Crystallographica Section E 68 (2012) o1661–o1662; doi:10.1107/S1600536812019630

data_2234967
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-Hydroxy-1,3-diphenyl-4,5-dihydro-1<i>H</i>-pyrazole-5-carboximidamide
;
_journal_coeditor_code           DS2183
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1661
_journal_page_last               o1662
_journal_paper_doi               10.1107/S1600536812019630
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H16 N4 O'
_chemical_formula_moiety         'C16 H16 N4 O'
_chemical_formula_sum            'C16 H16 N4 O'
_chemical_formula_weight         280.33
_chemical_melting_point          481
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-Hydroxy-1,3-diphenyl-4,5-dihydro-1<i>H</i>-pyrazole-5-
carboximidamide
;
_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
_cell_angle_alpha                99.50(2)
_cell_angle_beta                 99.76(2)
_cell_angle_gamma                106.70(2)
_cell_formula_units_Z            2
_cell_length_a                   7.845(11)
_cell_length_b                   8.940(12)
_cell_length_c                   11.116(15)
_cell_measurement_reflns_used    2480
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.91
_cell_volume                     716.8(17)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6110
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.289
_refine_ls_extinction_coef       0.039(10)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0534
_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^)+(0.1095P)^2^+0.0579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                1912
_reflns_number_total             2480
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2183.cif
_cod_data_source_block           I
_cod_database_code               2234967
_cod_database_fobs_code          2234967