Crystal structure of (1<i>Z</i>)-1-(4-chlorobenzylidene)-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-2-ide
Mangwala Kimpende, Peter; Doan, Thi Kieu Oanh; Vu, Quoc Trung; Van Meervelt, Luc; Acta Crystallographica Section E 70 (2014) 84–86; doi:10.1107/S1600536814014445

data_2239791
_publ_section_title
;
 Crystal structure of
 (1<i>Z</i>)-1-(4-chlorobenzylidene)-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-2-ide
;
_journal_coeditor_code           SU0007
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              84
_journal_page_last               86
_journal_paper_doi               10.1107/S1600536814014445
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H15 Cl N2 O2'
_chemical_formula_moiety         'C17 H15 Cl N2 O2'
_chemical_formula_sum            'C17 H15 Cl N2 O2'
_chemical_formula_weight         314.76
_chemical_melting_point          467.0(10)
_chemical_name_systematic
(1<i>Z</i>)-1-(4-Chlorobenzylidene)-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-2-ide
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                101.573(7)
_cell_angle_beta                 100.620(7)
_cell_angle_gamma                101.311(6)
_cell_formula_units_Z            2
_cell_length_a                   5.6966(6)
_cell_length_b                   10.6852(13)
_cell_length_c                   12.7750(17)
_cell_measurement_temperature    100(2)
_cell_volume                     726.48(16)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13302
_diffrn_reflns_theta_full        71.17
_diffrn_reflns_theta_max         71.17
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    2.404
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0732P)^2^+0.2182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                2053
_reflns_number_total             2723
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su0007sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        726.47(15)
_cod_database_code               2239791
_cod_database_fobs_code          2239791