Dimethyl 3-(benzylamino)-2-(4-fluorophenyl)furan-4,5-dicarboxylate
Cheng Ma; Yewei Yang; Acta Crystallographica Section E 61 (2005) o3548–o3550; doi:10.1107/S1600536805031077

data_2207307
_publ_section_title
;
 Dimethyl 3-(benzylamino)-2-(4-fluorophenyl)furan-4,5-dicarboxylate
;
_journal_coeditor_code           NC6046
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3548
_journal_page_last               o3550
_journal_paper_doi               10.1107/S1600536805031077
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H18 F N O5'
_chemical_formula_moiety         'C21 H18 F N O5'
_chemical_formula_sum            'C21 H18 F N O5'
_chemical_formula_weight         383.38
_chemical_name_systematic
;
Dimethyl 3-(benzylamino)-2-(4-fluorophenyl)furan-4,5-dicarboxylate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.6406(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   19.6280(4)
_cell_length_b                   13.1216(3)
_cell_length_c                   15.2962(4)
_cell_measurement_reflns_used    11909
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     3710.34(15)
_computing_cell_refinement       'PROCESS-AUTO (V1.06; Rigaku,1998)'
_computing_data_collection       'PROCESS-AUTO (V1.06; Rigaku,1998)'
_computing_data_reduction
'CrystalStructure (Version 3.60; Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'CrystalStructure (Version 3.60; Rigaku/MSC, 2004) and  PLATON (Spek, 2003)'
_computing_structure_refinement  'CRYSTALS (Watkin,1996)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17710
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       24E1(4)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4264
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0018Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                2715
_reflns_number_total             4264
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            nc6046.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207307
_cod_database_fobs_code          2207307