Ethyl 2-[<i>N</i>-(<i>tert</i>-butyloxycarbonyl)-<small>L</small>-alanylamino]-4-methyl-1,3-thiazole-5-carboxylate reveals a <i>trans</i> orientation of the preceding amide N—H with respect to the thiazole-ring sulfur
Singh, Umesh Prasad; Thomas, Mini; Seshadri, T.P.; Bhattacharya, Santanu; Acta Crystallographica Section C 56 (2000) 1482–1483; doi:10.1107/S0108270100012439

data_2011671
_publ_section_title
;Ethyl
 2-[<i>N</i>-(<i>tert</i>-butyloxycarbonyl)-<small>L</small>-alanylamino]-4-methyl-1,3-thiazole-5-carboxylate
 reveals a <i>trans</i> orientation of the preceding amide N---H with respect
 to the thiazole-ring sulfur
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1482
_journal_page_last               1483
_journal_paper_doi               10.1107/S0108270100012439
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C15 H23 N3 O5 S'
_chemical_formula_sum            'C15 H23 N3 O5 S'
_chemical_formula_weight         357.42
_chemical_name_systematic
;
Ethyl 2-[N-(tert-butyloxycarbonyl)-L-alanylamino]-4-methyl-1,3-thiazole-5
-carboxylate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 103.666(13)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   19.2711(10)
_cell_length_b                   9.769(3)
_cell_length_c                   10.2592(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      10
_cell_volume                     1876.7(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'PLATON (Spek, 1990) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON and  SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'ENRAF-NONIUS CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0212
_diffrn_reflns_av_sigmaI/netI    .0157
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1944
_diffrn_reflns_theta_full        69.94
_diffrn_reflns_theta_max         69.94
_diffrn_reflns_theta_min         4.44
_diffrn_standards_decay_%        <2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  .931
_exptl_absorpt_correction_T_min  .738
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          .13
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .04
_refine_diff_density_max         .337
_refine_diff_density_min         -.181
_refine_ls_abs_structure_details Flack,(1983)
_refine_ls_abs_structure_Flack   -.03(2)
_refine_ls_extinction_coef       .0027(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         1886
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          .0405
_refine_ls_R_factor_gt           .0379
_refine_ls_shift/su_max          .018
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.4897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1088
_reflns_number_gt                1756
_reflns_number_total             1886
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vj1112.cif
_cod_data_source_block           I
_cod_original_cell_volume        1876.8(6)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2011671
_cod_database_fobs_code          2011671