Ethyl 2-(<i>tert</i>-butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
Lei, Can; Fang, Xin; Yu, Hai-Yang; Huang, Ming-Dong; Wang, Jun-Dong; Acta Crystallographica Section E 66 (2010) o914–; doi:10.1107/S160053681001024X

data_2225690
_publ_section_title
;
 Ethyl
 2-(<i>tert</i>-butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
;
_journal_coeditor_code           SI2244
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o914
_journal_paper_doi               10.1107/S160053681001024X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C15 H18 N2 O4 S'
_chemical_formula_sum            'C15 H18 N2 O4 S'
_chemical_formula_weight         322.37
_chemical_name_systematic
;
Ethyl 2-(<i>tert</i>-butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.58(3)
_cell_angle_beta                 86.61(3)
_cell_angle_gamma                81.57(3)
_cell_formula_units_Z            2
_cell_length_a                   6.3026(13)
_cell_length_b                   10.791(2)
_cell_length_c                   11.909(2)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     789.9(3)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2007)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2007)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2007)'
_computing_molecular_graphics    '<i>ORTEX</i> (McArdle, 1995)'
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type
'Rigaku Saturn 724 CCD area-detector diffractometer'
_diffrn_measurement_method       dtprofit.ref
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6644
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_correction_T_min  0.9874
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.8390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.2026
_reflns_number_gt                2412
_reflns_number_total             3469
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2244.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2225690
_cod_database_fobs_code          2225690