(3<i>R</i>)-Methyl 6-<i>tert</i>-butoxycarbonylamino-5-oxo-2,3-dihydro-5<i>H</i>-1,3-thiazolo[3,2-<i>a</i>]pyridine-3-carboxylate
Seger, Harald; Stempfhuber, Sabine; Zabel, Manfred; Marsch, Michael; Geyer, Armin; Harms, Klaus; Acta Crystallographica Section E 61 (2005) o2576–o2578; doi:10.1107/S1600536805022245

data_2206445
_publ_section_title
;(3<i>R</i>)-Methyl
 6-<i>tert</i>-butoxycarbonylamino-5-oxo-2,3-dihydro-5<i>H</i>-1,3-thiazolo[3,2-<i>a</i>]pyridine-3-carboxylate
;
_journal_coeditor_code           HG6207
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2576
_journal_page_last               o2578
_journal_paper_doi               10.1107/S1600536805022245
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H18 N2 O5 S'
_chemical_formula_moiety         'C14 H18 N2 O5 S'
_chemical_formula_sum            'C14 H18 N2 O5 S'
_chemical_formula_weight         326.37
_chemical_name_systematic
;
(3R)-Methyl 6-tert-butoxycarbonylamino-5-oxo-
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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 112.957(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9054(8)
_cell_length_b                   10.8101(6)
_cell_length_c                   13.6064(9)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.70
_cell_volume                     1612.4(2)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1998)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27858
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.261
_refine_ls_abs_structure_details 'Flack (1983), 3605 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7579
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0708P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                7361
_reflns_number_total             7579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6207.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2206445
_cod_database_fobs_code          2206445