(2<i>E</i>)-2-{[3-Methyl-5-(2-naphthyloxy)-1-phenyl-1<i>H</i>-pyrazol-4-yl]methylidene}hydrazinecarbothioamide monohydrate
Fun, Hoong-Kun; Chia, Tze Shyang; Shetty, Shobhitha; Kalluraya, Balakrishna; Nithinchandra; Acta Crystallographica Section E 68 (2012) o3055–o3056; doi:10.1107/S1600536812039815

data_2236606
_publ_section_title
;
 (2<i>E</i>)-2-{[3-Methyl-5-(2-naphthyloxy)-1-phenyl-1<i>H</i>-pyrazol-4-yl]methylidene}hydrazinecarbothioamide
 monohydrate
;
_journal_coeditor_code           RZ5007
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3055
_journal_page_last               o3056
_journal_paper_doi               10.1107/S1600536812039815
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H19 N5 O S , H2 O'
_chemical_formula_moiety         'C22 H19 N5 O S, H2 O'
_chemical_formula_sum            'C22 H21 N5 O2 S'
_chemical_formula_weight         419.50
_chemical_name_systematic
;
(2<i>E</i>)-2-{[3-Methyl-5-(2-naphthyloxy)-1-phenyl-1<i>H</i>-
pyrazol-4-yl]methylidene}hydrazinecarbothioamide monohydrate
;
_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                113.4810(10)
_cell_angle_beta                 90.9420(10)
_cell_angle_gamma                107.3590(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9384(2)
_cell_length_b                   11.1512(2)
_cell_length_c                   13.0325(3)
_cell_measurement_reflns_used    5898
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.72
_cell_volume                     997.81(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      100.0(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15860
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9671
_exptl_absorpt_correction_T_min  0.9250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.5141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                3499
_reflns_number_total             4542
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5007.cif
_cod_data_source_block           I
_cod_database_code               2236606
_cod_database_fobs_code          2236606