<i>tert</i>-Butyl 2-[2-(ethoxycarbothioylamino)-3-pyridyloxy]acetate and <i>tert</i>-butyl 2-(3-thioxopyrido[2,1-<i>c</i>][1,2,4]thiadiazol-8-yloxy)acetate
Coles, Simon J.; Douheret, David; Hursthouse, Michael B.; Kilburn, Jeremy D.; Rossi, Sara; Acta Crystallographica Section C 56 (2000) e224–e226; doi:10.1107/S0108270100005667

data_2010951
_publ_section_title
;
 <i>tert</i>-Butyl 2-[2-(ethoxycarbothioylamino)-3-pyridyloxy]acetate
 and <i>tert</i>-butyl
 2-(3-thioxopyrido[2,1-<i>c</i>][1,2,4]thiadiazol-8-yloxy)acetate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e224
_journal_page_last               e226
_journal_paper_doi               10.1107/S0108270100005667
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C12 H14 N2 O3 S2'
_chemical_formula_weight         298.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.521(3)
_cell_length_b                   6.8270(10)
_cell_length_c                   13.574(3)
_cell_measurement_reflns_used    12963
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.67
_cell_volume                     1416.2(5)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .98
_diffrn_measured_fraction_theta_max .98
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0583
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12963
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    .381
_exptl_absorpt_correction_T_max  .998
_exptl_absorpt_correction_T_min  .888
_exptl_absorpt_correction_type   'multi-scan (Blessing, 1995)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          .175
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .025
_refine_diff_density_max         .278
_refine_diff_density_min         -.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .807
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .807
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .122
_reflns_number_gt                2304
_reflns_number_total             3159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0270.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010951
_cod_database_fobs_code          2010951