<i>N</i>-{2-[2-(5-Methyl-1<i>H</i>-pyrazol-3-yl)acetamido]phenyl}benzamide monohydrate
Chkirate, Karim; Mague, Joel T.; Sebbar, Nada Kheira; Ouzidan, Younes; Essassi, El Mokhtar; IUCrData 2 (2017) x170251–; doi:10.1107/S2414314617002516

data_1545387
_publ_section_title
;
 <i>N</i>-{2-[2-(5-Methyl-1<i>H</i>-pyrazol-3-yl)acetamido]phenyl}benzamide
 monohydrate
;
_journal_coeditor_code           SJ4090
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170251
_journal_paper_doi               10.1107/S2414314617002516
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C19 H18 N4 O2, H2 O'
_chemical_formula_moiety         'C19 H18 N4 O2, H2 O'
_chemical_formula_sum            'C19 H20 N4 O3'
_chemical_formula_weight         352.39
_chemical_name_systematic
;
<i>N</i>-{2-[2-(5-Methyl-1<i>H</i>-pyrazol-3-yl)acetamido]phenyl}benzamide
monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                101.889(2)
_cell_angle_beta                 94.104(2)
_cell_angle_gamma                90.4020(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4220(3)
_cell_length_b                   10.0410(4)
_cell_length_c                   10.8799(4)
_cell_measurement_reflns_used    5496
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.9278
_cell_measurement_theta_min      4.5012
_cell_volume                     897.79(6)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6831
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.173
_diffrn_reflns_theta_min         4.164
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.213
_refine_ls_extinction_coef       0.0164(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0641P)^2^+0.2007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                2846
_reflns_number_total             3279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4090sup1.cif
_cod_data_source_block           I
_cod_database_code               1545387
_cod_database_fobs_code          1545387
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.929
_shelx_hkl_checksum              33476
_shelx_res_checksum              56663