Crystal structure of isopropyl-N-(3-chlorophenyl)carbamate, C10H12ClNO2, Chloropropham
Richard J. Staples; Julian A. Gingold; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 121–; doi:

data_8102411
_publ_section_title
;
 Crystal structure of isopropyl-N-(3-chlorophenyl)carbamate,
 C10H12ClNO2, Chloropropham
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              121
_journal_volume                  224
_journal_year                    2009
_chemical_compound_source        'Purchased from Aldrich'
_chemical_formula_moiety         'C10 H12 Cl N O2'
_chemical_formula_sum            'C10 H12 Cl N O2'
_chemical_formula_weight         213.66
_chemical_name_common            Chloropropham
_chemical_name_systematic        Isopropyl-N-(3-chlorophenyl)carbamate
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   20.935(5)
_cell_length_b                   13.964(3)
_cell_length_c                   22.386(5)
_cell_measurement_reflns_used    5419
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.43
_cell_volume                     6544(3)
_computing_cell_refinement       'Bruker (1997) SMART V5.054[12]'
_computing_data_collection       'Bruker (1997) SMART V5.054[12]'
_computing_data_reduction        'Bruker (2003) SAINT V6.25[13]'
_computing_molecular_graphics    'Bruker (2000) SHELXTL V6.14[14]'
_computing_publication_material  'Bruker (2000) SHELXTL V6.14[14]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[14]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)[14]'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       '\w, 0.3 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            51968
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             2688
_exptl_crystal_recrystallization_method 'Sublimation under mild conditions.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                5568
_reflns_number_total             8138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2514.cff
_cod_data_source_block           HU21
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               8102411