4-(3-Fluoro-4-methylanilino)-2-methylidene-4-oxobutanoic acid
Nayak, Prakash S.; Narayana, B.; Jasinski, Jerry P.; Yathirajan, H. S.; Kaur, Manpreet; Acta Crystallographica Section E 69 (2013) o1752–; doi:10.1107/S160053681302998X

data_2238843
_publ_section_title
;
 4-(3-Fluoro-4-methylanilino)-2-methylidene-4-oxobutanoic acid
;
_journal_coeditor_code           BV2227
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1752
_journal_paper_doi               10.1107/S160053681302998X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H12 F N O3'
_chemical_formula_moiety         'C12 H12 F N O3'
_chemical_formula_sum            'C12 H12 F N O3'
_chemical_formula_weight         237.23
_chemical_name_common
;
4-(3-Fluoro-4-methylanilino)-2-methylidene-4-oxobutanoic acid
;
_chemical_name_systematic
;
4-(3-Fluoro-4-methylanilino)-2-methylidene-4-oxobutanoic acid
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                84.057(4)
_cell_angle_beta                 89.798(4)
_cell_angle_gamma                86.062(4)
_cell_formula_units_Z            4
_cell_length_a                   6.3368(3)
_cell_length_b                   8.2642(4)
_cell_length_c                   21.0277(11)
_cell_measurement_reflns_used    3167
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.7184
_cell_measurement_theta_min      3.3053
_cell_volume                     1092.68(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9865
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13094
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.793
_diffrn_reflns_theta_min         3.312
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       irregular
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+0.6971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2205
_reflns_number_gt                4872
_reflns_number_total             7221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2227.cif
_cod_data_source_block           I
_cod_original_cell_volume        1092.69(9)
_cod_database_code               2238843
_shelx_hkl_checksum              21013
_shelx_res_checksum              85231