3-Diethylcarbamoyl-2',4'-difluorobiphenyl-4-yl 2,6-dichloro-5-fluoropyridine-3-carboxylate
Xia, Chun-nian; Zhou, Yu; Chen, You-bao; Zhong, Guang-xiang; Acta Crystallographica Section E 68 (2012) o2047–; doi:10.1107/S1600536812025354

data_2235392
_publ_section_title
;
 3-Diethylcarbamoyl-2',4'-difluorobiphenyl-4-yl
 2,6-dichloro-5-fluoropyridine-3-carboxylate
;
_journal_coeditor_code           CV5305
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2047
_journal_paper_doi               10.1107/S1600536812025354
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H17 Cl2 F3 N2 O3'
_chemical_formula_moiety         'C23 H17 Cl2 F3 N2 O3'
_chemical_formula_sum            'C23 H17 Cl2 F3 N2 O3'
_chemical_formula_weight         497.29
_chemical_name_systematic
;
3-Diethylcarbamoyl-2',4'-difluorobiphenyl-4-yl
2,6-dichloro-5-fluoropyridine-3-carboxylate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.8380(10)
_cell_angle_beta                 109.2130(10)
_cell_angle_gamma                116.017(3)
_cell_formula_units_Z            2
_cell_length_a                   10.635(3)
_cell_length_b                   10.888(3)
_cell_length_c                   11.310(3)
_cell_measurement_reflns_used    3183
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.23
_cell_volume                     1056.5(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2008)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material
'publCIF (Westrip, 2010) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku AFC10/Saturn724+'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10358
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.8663
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.5630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                3984
_reflns_number_total             4752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv5305.cif
_cod_data_source_block           I
_cod_database_code               2235392
_cod_database_fobs_code          2235392