(1<i>R</i>,3<i>R</i>)-Methyl 6-<i>tert</i>-butoxycarbonylamino-1,5-dioxo-2,3-dihydro-5<i>H</i>-1,3-thiazolo[3,2-<i>a</i>]pyridine-3-carboxylate
Seger, Harald; Marsch, Michael; Geyer, Armin; Harms, Klaus; Acta Crystallographica Section E 61 (2005) o1798–o1799; doi:10.1107/S1600536805014868

data_2206007
_publ_section_title
;(1<i>R</i>,3<i>R</i>)-Methyl
 6-<i>tert</i>-butoxycarbonylamino-1,5-dioxo-2,3-dihydro-5<i>H</i>-1,3-thiazolo[3,2-<i>a</i>]pyridine-3-carboxylate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1798
_journal_page_last               o1799
_journal_paper_doi               10.1107/S1600536805014868
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H18 N2 O6 S'
_chemical_formula_moiety         'C14 H18 N2 O6 S'
_chemical_formula_sum            'C14 H18 N2 O6 S'
_chemical_formula_weight         342.36
_chemical_name_systematic
;
Methyl (1R,3R)-6-tert-butoxycarbonylamino-1,5-dioxo-2,3-dihydro-5H-1,3-
thiazolo[3,2-a]pyridine-3-carboxylate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.785(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4352(15)
_cell_length_b                   6.1405(5)
_cell_length_c                   11.5469(14)
_cell_measurement_reflns_used    5921
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.7
_cell_volume                     803.33(16)
_computing_cell_refinement
;
X-AREA
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2003)
;
_computing_data_reduction
;
X-AREA
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'WinGX(Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5976
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.186
_refine_ls_abs_structure_details 'Flack (1983), 1222 Friedels'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0375P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                2665
_reflns_number_total             2931
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6420.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2206007
_cod_database_fobs_code          2206007