Structure du 4-chloro-<i>N</i>-(2,5-dihydro-5-oxo-2-furyl)benzamide, C~11~H~8~CINO~3~
Ginderow, D.; Valla, A.; Giraud, M.; Michaïlidis, A.; Labia, R.; Morand, A.; Acta Crystallographica Section C 49 (1993) 2012–2013; doi:10.1107/S0108270193005955

data_2001254
_publ_section_title
;
 Structure du 4-chloro-<i>N</i>-(2,5-dihydro-5-oxo-2-furyl)benzamide,
 C~11~H~8~CINO~3~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2012
_journal_page_last               2013
_journal_paper_doi               10.1107/S0108270193005955
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C11 H8 Cl N O3'
_chemical_formula_sum            'C11 H8 Cl N O3'
_chemical_formula_weight         237.64
_chemical_name_systematic
;
4-Chloro-N-(2,5-dihydro-5-oxo-2-furanyl)benzamide
;
_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_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.33(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.541(3)
_cell_length_b                   29.591(12)
_cell_length_c                   5.720(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     1051.0(8)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       'flying stepscan (logiciel Philips)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'tube \`a rayons X'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2031
_diffrn_reflns_theta_max         65.03
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.03
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       prismatique
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0,50
_exptl_crystal_size_mid          0,40
_exptl_crystal_size_min          0,30
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.353
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1317
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.073
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          1317
_reflns_number_total             1788
_reflns_observed_criterion       'sin\q/\l<0,540 \%A^-1^ et F>6,0\s(F)'
_cod_data_source_file            pa1058.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 16 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w=1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1050.96
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2001254