2-Chloro-<i>N</i>-[2-(2-fluorobenzoyl)-4-nitrophenyl]-<i>N</i>-methylacetamide
Siddaraju, B. P.; Jasinski, Jerry P.; Golen, James A.; Yathirajan, H. S.; Raju, C. R.; Acta Crystallographica Section E 67 (2011) o2537–o2538; doi:10.1107/S1600536811034969

data_2231555
_publ_section_title
;
 2-Chloro-<i>N</i>-[2-(2-fluorobenzoyl)-4-nitrophenyl]-<i>N</i>-methylacetamide
;
_journal_coeditor_code           IM2312
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2537
_journal_page_last               o2538
_journal_paper_doi               10.1107/S1600536811034969
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H12 Cl F N2 O4'
_chemical_formula_moiety         'C16 H12 Cl F N2 O4'
_chemical_formula_sum            'C16 H12 Cl F N2 O4'
_chemical_formula_weight         350.73
_chemical_name_systematic
;
2-Chloro-<i>N</i>-[2-(2-fluorobenzoyl)-4-nitrophenyl]-<i>N</i>-
methylacetamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.251(6)
_cell_angle_beta                 82.239(6)
_cell_angle_gamma                87.937(6)
_cell_formula_units_Z            4
_cell_length_a                   8.1339(6)
_cell_length_b                   10.9639(8)
_cell_length_c                   17.8690(11)
_cell_measurement_reflns_used    2929
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.38
_cell_measurement_theta_min      3.11
_cell_volume                     1560.38(19)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13030
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_correction_T_min  0.9360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6373
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.3335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                3774
_reflns_number_total             6373
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2312.cif
_cod_data_source_block           I
_cod_database_code               2231555
_cod_database_fobs_code          2231555