Methyl 2-amino-3,4,5,6-tetrafluorobenzoate
Guo, Wei; Liao, Xiao-Jian; Li, Guo-Qiang; Xu, Shi-Hai; Acta Crystallographica Section E 67 (2011) o1511–; doi:10.1107/S1600536811015182

data_2230558
_publ_section_title
;
 Methyl 2-amino-3,4,5,6-tetrafluorobenzoate
;
_journal_coeditor_code           ZS2108
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1511
_journal_paper_doi               10.1107/S1600536811015182
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H5 F4 N O2'
_chemical_formula_moiety         'C8 H5 F4 N O2'
_chemical_formula_sum            'C8 H5 F4 N O2'
_chemical_formula_weight         223.0
_chemical_name_systematic
;
methyl 2-amino-3,4,5,6-tetrafluorobenzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.324(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5246(2)
_cell_length_b                   9.6484(4)
_cell_length_c                   19.3133(9)
_cell_measurement_reflns_used    1857
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      63.2695
_cell_measurement_theta_min      4.5764
_cell_volume                     842.90(6)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire3 Gemini Ultra CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2513
_diffrn_reflns_theta_full        63.36
_diffrn_reflns_theta_max         63.36
_diffrn_reflns_theta_min         4.58
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1332
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0959P)^2^+0.1931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                1185
_reflns_number_total             1332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2108.cif
_cod_data_source_block           I
_cod_database_code               2230558
_cod_database_fobs_code          2230558