Facile synthesis of 2-substituted ethyl 2-(2-amino-5-ethoxycarbonylthiazol-4-yl)ethanoates
Diana Bričkutė; Frank A. Sløk; Christian Rømming; Algirdas Šačkus; J. Chem. Soc., Perkin Trans. 1  (2002) 652–656; doi:10.1039/b110022j

data_7204315
_publ_section_title
;
 Facile synthesis of 2-substituted ethyl
 2-(2-amino-5-ethoxycarbonylthiazol-4-yl)ethanoates
;
_journal_issue                   5
_journal_name_full               'J. Chem. Soc., Perkin Trans. 1'
_journal_page_first              652
_journal_page_last               656
_journal_paper_doi               10.1039/b110022j
_journal_year                    2002
_chemical_formula_sum            'C14 H15 N3 O4 S'
_chemical_formula_weight         321.35
_chemical_melting_point          139.0(10)
_chemical_name_systematic
; 
ethyl 2-[5-ethoxycarbonyl-2-(1-pyrrolo)thiazol-4-yl]-2-iminoethanoate 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.416(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7843(11)
_cell_length_b                   15.848(2)
_cell_length_c                   13.0532(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1566.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26718
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         6.85
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                2744
_reflns_number_total             3821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110022j.txt
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '138-140' was changed to '139.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7204315