4-[Bis(1,5-dimethyl-1<i>H</i>-pyrazol-3-ylmethyl)amino]phenol monohydrate
El Kodadi, Mohamed; Ramdani, Abdelkrim; Fouad, Malek; Eddike, Driss; Tillard, Monique; Belin, Claude; Acta Crystallographica Section C 61 (2005) o735–o737; doi:10.1107/S010827010503461X

data_2015218
_publ_section_title
;
 4-[Bis(1,5-dimethyl-1<i>H</i>-pyrazol-3-ylmethyl)amino]phenol
 monohydrate
;
_journal_coeditor_code           SQ1231
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o735
_journal_page_last               o737
_journal_paper_doi               10.1107/S010827010503461X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H23 N5 O, H2 O'
_chemical_formula_moiety         'C18 H23 N5 O, H2 O'
_chemical_formula_sum            'C18 H25 N5 O2'
_chemical_formula_weight         343.43
_chemical_name_systematic
;
4-[Bis(1,5-dimethyl-1H-pyrazol-3-ylmethyl)amino]phenol monohydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 126.080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9220(10)
_cell_length_b                   9.4366(6)
_cell_length_c                   16.7990(10)
_cell_measurement_reflns_used    14369
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.62
_cell_volume                     1783.7(3)
_computing_cell_refinement       'CrysAlis RED Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14369
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.199
_refine_ls_extinction_coef       0.0072(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.3372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                2500
_reflns_number_total             3128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1231.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015218
_cod_database_fobs_code          2015218