2-Benzamido-3-(<i>p</i>-chlorophenyl)propenoic Acid (Antrex)
Palmer, R. A.; Richards, A. J.; Lisgarten, J. N.; Acta Crystallographica Section C 51 (1995) 2338–2340; doi:10.1107/S010827019500672X

data_2004178
_publ_section_title
;
 2-Benzamido-3-(<i>p</i>-chlorophenyl)propenoic Acid (Antrex)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2338
_journal_page_last               2340
_journal_paper_doi               10.1107/S010827019500672X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C16 H12 Cl1 N1 O3'
_chemical_formula_sum            'C16 H12 Cl N O3'
_chemical_formula_weight         301.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.184(5)
_cell_length_b                   21.184(5)
_cell_length_c                   15.412(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     6916(3)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3218
_diffrn_reflns_theta_max         48.4
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        <10
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       needle
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.261
_refine_ls_extinction_coef       0.00040(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         1559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.868
_refine_ls_restrained_S_obs      1.128
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_obs          0.0695
_refine_ls_shift/esd_max         0.229
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1307P)^2^ + 9.4711P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.3261
_refine_ls_wR_factor_obs         0.1838
_reflns_number_observed          1329
_reflns_number_total             1559
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1184.cif
_cod_data_source_block           s92
_cod_original_cell_volume        6916.(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C16 H12 Cl1 N1 O3'
_cod_database_code               2004178