<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_2010950
_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            'C14 H20 N2 O4 S'
_chemical_formula_weight         312.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                76.85(3)
_cell_angle_beta                 81.35(3)
_cell_angle_gamma                72.12(3)
_cell_formula_units_Z            4
_cell_length_a                   10.661(2)
_cell_length_b                   11.852(2)
_cell_length_c                   13.501(3)
_cell_measurement_reflns_used    20603
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.84
_cell_volume                     1575.0(6)
_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 .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0465
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20603
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    .222
_exptl_absorpt_correction_T_max  .986
_exptl_absorpt_correction_T_min  .879
_exptl_absorpt_correction_type   'multi-scan (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .386
_refine_diff_density_min         -.394
_refine_ls_extinction_coef       .0076(18)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .883
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .001
_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         .123
_reflns_number_gt                4949
_reflns_number_total             6191
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0270.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.

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 '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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1575.1(5)
_cod_database_code               2010950
_cod_database_fobs_code          2010950