Synthesis of a class of 5-((5-(pyrrol-2-yl-methylene)-pyrrol-2-yl)methylene)furan-2-ones and the formation of a furanone dipyrrin imino ether
Shin, Ji-Young; Dolphin, David; New Journal of Chemistry 35 (2011) 2483–; doi:10.1039/c1nj20415g

data_7052775
_publ_section_title
;
 Synthesis of a class of
 5-((5-(pyrrol-2-yl-methylene)-pyrrol-2-yl)methylene)furan-2-ones and the
 formation of a furanone dipyrrin imino ether
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2483
_journal_paper_doi               10.1039/c1nj20415g
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C22 H8 Cl2 F5 N3 O3'
_chemical_formula_weight         528.21
_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                94.959(7)
_cell_angle_beta                 95.467(7)
_cell_angle_gamma                106.429(7)
_cell_formula_units_Z            2
_cell_length_a                   7.0689(13)
_cell_length_b                   9.6348(19)
_cell_length_c                   16.074(3)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.43
_cell_volume                     1037.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20249
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0547P)^2^+0.5607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                4046
_reflns_number_total             4938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20415g.txt
_cod_data_source_block           dd315
_cod_database_code               7052775