Organocatalyzed straightforward synthesis of highly fluorescent 3,5-disubstituted 2,6-dicyanoanilines via domino annulation of α-enolicdithioesters with malononitrile
Ramulu, B. Janaki; Chanda, Tanmoy; Chowdhury, Sushobhan; Nandi, Ganesh C.; Singh, Maya Shankar; RSC Advances 3 (2013) 5345–; doi:10.1039/c3ra40450a

data_7238966
_publ_section_title
;
 Organocatalyzed straightforward synthesis of highly fluorescent
 3,5-disubstituted 2,6-dicyanoanilines via domino annulation of
 \a-enolicdithioesters with malononitrile
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              5345
_journal_paper_doi               10.1039/c3ra40450a
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C15 H11 N3 S'
_chemical_formula_weight         265.33
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                88.862(4)
_cell_angle_beta                 73.880(4)
_cell_angle_gamma                85.889(4)
_cell_formula_units_Z            4
_cell_length_a                   8.5763(4)
_cell_length_b                   11.3553(5)
_cell_length_c                   14.2144(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1326.44(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.853
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11191
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94226
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.4016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                4475
_reflns_number_total             6000
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ra40450a.txt
_cod_data_source_block           bjr-3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238966