(<i>E</i>)-3-Amino-4-(2-phenylhydrazinylidene)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Elgemeie, Galal H.; Sayed, Shahinaz H.; Jones, Peter G.; Acta Crystallographica Section E 69 (2013) o187–; doi:10.1107/S1600536812050854

data_2237308
_publ_section_title
;
 (<i>E</i>)-3-Amino-4-(2-phenylhydrazinylidene)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           GG2105
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o187
_journal_paper_doi               10.1107/S1600536812050854
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C9 H9 N5 O'
_chemical_formula_moiety         'C9 H9 N5 O'
_chemical_formula_sum            'C9 H9 N5 O'
_chemical_formula_weight         203.21
_chemical_melting_point          518
_chemical_name_systematic
;
(<i>E</i>)-3-Amino-4-(2-phenylhydrazinylidene)-1<i>H</i>-
pyrazol-5(4<i>H</i>)-one
;
_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                 103.094(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7380(2)
_cell_length_b                   13.4310(4)
_cell_length_c                   10.4563(3)
_cell_measurement_reflns_used    18413
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6298
_cell_measurement_theta_min      3.2878
_cell_volume                     921.67(5)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur (Atlas, Nova)'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0091
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26682
_diffrn_reflns_theta_full        75.00
_diffrn_reflns_theta_max         75.82
_diffrn_reflns_theta_min         5.45
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0473P)^2^+0.2869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                1807
_reflns_number_total             1914
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2105.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237308
_cod_database_fobs_code          2237308