FeCl3·6H2O catalyzed aqueous media domino synthesis of 5-monoalkylbarbiturates: water as both reactant and solvent
Kalita, Subarna Jyoti; Mecadon, Hormi; Deka, Dibakar C.; RSC Adv. 4 (2014) 10402–; doi:10.1039/C4RA00093E

data_7235440
_publ_section_title
;
 FeCl3&#x00B7;6H2O catalyzed aqueous media domino synthesis of
 5-monoalkylbarbiturates: water as both reactant and solvent
;
_journal_issue                   20
_journal_name_full               'RSC Adv.'
_journal_page_first              10402
_journal_paper_doi               10.1039/C4RA00093E
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C16 H17 Cl N2 O4'
_chemical_formula_sum            'C16 H17 Cl N2 O4'
_chemical_formula_weight         336.77
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                91.01(4)
_cell_angle_beta                 92.57(3)
_cell_angle_gamma                99.07(4)
_cell_formula_units_Z            2
_cell_length_a                   7.503(6)
_cell_length_b                   8.497(6)
_cell_length_c                   12.678(10)
_cell_measurement_temperature    293(2)
_cell_volume                     797.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23789
_diffrn_reflns_theta_full        34.68
_diffrn_reflns_theta_max         34.68
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.261
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             332
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         6851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.799
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1868P)^2^+0.1485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2291
_reflns_number_gt                4506
_reflns_number_total             6851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00093e1.cif
_cod_data_source_block           deka_0m
_cod_database_code               7235440