Phenyl <i>N</i>-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
Tang, Hai-Tao; Fang, Zheng; Acta Crystallographica Section E 65 (2009) o537–; doi:10.1107/S1600536809004942

data_2221101
_publ_section_title
;
 Phenyl <i>N</i>-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
;
_journal_coeditor_code           HK2623
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o537
_journal_paper_doi               10.1107/S1600536809004942
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H9 Cl F3 N O2'
_chemical_formula_moiety         'C14 H9 Cl F3 N O2'
_chemical_formula_sum            'C14 H9 Cl F3 N O2'
_chemical_formula_weight         315.67
_chemical_name_systematic
;
Phenyl <i>N</i>-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_c                   14.232(3)
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_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1359.9(5)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
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_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
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_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_correction_T_min  0.9104
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_abs_structure_details 'Flack (1983), 1012 Friedel pairs'
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_refine_ls_number_reflns         2465
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_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0662
_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^)+(0.1P)^2^+0.77P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1775
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_reflns_threshold_expression     I>2\s(I)
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