<i>N</i>-(3-Chloro-4-methoxyphenyl)-<i>N</i>'-hydroxy-2-oxo-2-phenylacetamidine
Serkan Soylu; Murat Tas̨; Ömer Andaç; Hümeyra Batı; Nezihe Çalıs̨kan; Orhan Büyükgüngör; N-(3-Chloro-4-Metoxyphenyl)-N'-Hydroxy-2-Oxo-2-Phenylacetamidine; Acta Crystallographica Section E 59 (2003) o1532–o1534; doi:10.1107/S1600536803019305

data_2202613
_publ_section_title
<i>N</i>-(3-Chloro-4-methoxyphenyl)-<i>N</i>'-hydroxy-2-oxo-2-phenylacetamidine
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1532
_journal_page_last               o1534
_journal_paper_doi               10.1107/S1600536803019305
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C15 H13 Cl N2 O3'
_chemical_formula_sum            'C15 H13 Cl N2 O3'
_chemical_formula_weight         304.72
_chemical_name_systematic
N-(3-Chloro-4-Metoxyphenyl)-N'-Hydroxy-2-Oxo-2-Phenylacetamidine
_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                 91.553(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0135(7)
_cell_length_b                   12.7483(11)
_cell_length_c                   22.495(3)
_cell_measurement_reflns_used    8473
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      0.0
_cell_volume                     1437.2(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2001)'
_computing_molecular_graphics    'ORTEPIII Farrugia (1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2 diffractometer'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13425
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.323
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.253
_refine_ls_extinction_coef       0.0186(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=  1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.0000P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                1622
_reflns_number_total             2518
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            dn6088.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202613
_cod_database_fobs_code          2202613