5-Acetamido-1<i>H</i>-pyrazole-4-carboxamide monohydrate
El Ghayati, Lhoussaine; Ramli, Youssef; Essassi, El Mokhtar; Taha, Mohamed Labd; Mague, Joel T.; IUCrData 1 (2016) x160947–; doi:10.1107/S2414314616009470

data_1543479
_publ_section_title
;
 5-Acetamido-1<i>H</i>-pyrazole-4-carboxamide monohydrate
;
_journal_coeditor_code           TK4015
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160947
_journal_paper_doi               10.1107/S2414314616009470
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C6 H8 N4 O2, H2 O'
_chemical_formula_moiety         'C6 H8 N4 O2, H2 O'
_chemical_formula_sum            'C6 H10 N4 O3'
_chemical_formula_weight         186.18
_chemical_name_systematic
;
5-Acetamido-1<i>H</i>-pyrazole-4-carboxamide monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.4900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7953(3)
_cell_length_b                   12.4179(3)
_cell_length_c                   14.4833(4)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.4859
_cell_measurement_theta_min      3.1992
_cell_volume                     1680.26(8)
_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 0.992
_diffrn_measured_fraction_theta_max 0.977
_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  0.0298
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13029
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         74.478
_diffrn_reflns_theta_min         4.788
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0550P)^2^+0.4200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                2970
_reflns_number_total             3358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4015sup1.cif
_cod_data_source_block           I
_cod_database_code               1543479
_cod_database_fobs_code          1543479
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.896
_shelx_hkl_checksum              28832
_shelx_res_checksum              58650