2-{[5-(Pyridin-4-yl)-4-<i>p</i>-tolyl-4<i>H</i>-1,2,4-triazol-3-yl]methyl}acrylic acid hemihydrate
Paprocka, Renata; Modzelewska-Banachiewicz, Bożena; Gzella, Andrzej K.; Acta Crystallographica Section E 70 (2014) o95–o96; doi:10.1107/S1600536813034077

data_2239091
_publ_section_title
;
 2-{[5-(Pyridin-4-yl)-4-<i>p</i>-tolyl-4<i>H</i>-1,2,4-triazol-3-yl]methyl}acrylic
 acid hemihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o95
_journal_page_last               o96
_journal_paper_doi               10.1107/S1600536813034077
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C18 H16 N4 O2, H2 O'
_chemical_formula_moiety         '2(C18 H16 N4 O2), H2 O'
_chemical_formula_sum            'C18 H17 N4 O2.5'
_chemical_formula_weight         329.35
_chemical_melting_point_gt       416
_chemical_melting_point_lt       418
_chemical_name_systematic
'2-{[5-(Pyridin-4-yl)-4-<i>p</i>-tolyl-4<i>H</i>-1,2,4-triazol-3-yl]methyl}acrylic acid hemihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.6990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.03440(10)
_cell_length_b                   16.1485(2)
_cell_length_c                   20.1650(3)
_cell_measurement_reflns_used    9224
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.04
_cell_volume                     3229.96(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.3088
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22090
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0533P)^2^+1.7812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                6542
_reflns_number_total             7724
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6951sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239091
_cod_database_fobs_code          2239091