(<i>E</i>)-Methyl 2-[(2-fluorophenyl)aminomethylene]-3-oxobutanoate: X-ray and density functional theory (DFT) study
Langer, Vratislav; Mach, Pavel; Smrčok, Ľubomír; Milata, Viktor; Acta Crystallographica Section C 65 (2009) o183–o185; doi:10.1107/S0108270109009391

data_2017038
_publ_section_title
;
 (<i>E</i>)-Methyl 2-[(2-fluorophenyl)aminomethylene]-3-oxobutanoate:
 X-ray and density functional theory (DFT) study
;
_journal_coeditor_code           FG3082
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o183
_journal_page_last               o185
_journal_paper_doi               10.1107/S0108270109009391
_journal_volume                  65
_journal_year                    2009
_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_systematic
;
Methyl 2-[(<i>E</i>)-(2-fluorophenyl)aminomethylene]-3-oxobutanoate
;
_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           SHELXL97
_cell_angle_alpha                100.718(3)
_cell_angle_beta                 107.473(3)
_cell_angle_gamma                91.827(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6772(11)
_cell_length_b                   7.7591(11)
_cell_length_c                   9.9774(14)
_cell_measurement_reflns_used    2057
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.63
_cell_measurement_theta_min      2.68
_cell_volume                     554.58(14)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
'SAINT (Bruker, 2003) and SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean '120 \mm'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7912
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_correction_T_min  0.4965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0842P)^2^+0.0530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                2388
_reflns_number_total             3743
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3082.cif
_cod_data_source_block           I
_cod_database_code               2017038
_cod_database_fobs_code          2017038