Structures of pyrazole derivatives. II. A potential bioisoster of acetazolamide
Iulek, J.; Zukerman-Schpector, J.; Barreiro, E. J.; Freitas, A. C. C.; Acta Crystallographica Section C 49 (1993) 1015–1017; doi:10.1107/S0108270192011090

data_2001738
_publ_section_title
;
 Structures of pyrazole derivatives. II. A potential bioisoster of
 acetazolamide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1015
_journal_page_last               1017
_journal_paper_doi               10.1107/S0108270192011090
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H10 Cl N3 O2 S'
_chemical_formula_weight         271.73
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                90
_cell_angle_beta                 118.370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.135(2)
_cell_length_b                   13.5720(10)
_cell_length_c                   8.7500(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      11
_cell_volume                     1268.0(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1352
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        +-0.3
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.45
_exptl_absorpt_correction_T_max  1.65
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.53
_refine_ls_hydrogen_treatment    'H atoms refined, U~overall~=0.14(1)\%A^2^'
_refine_ls_number_parameters     153
_refine_ls_number_reflns         738
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^|F~o~|+0.0003|F~o~|^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          738
_reflns_number_total             1298
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1029.cif
_cod_data_source_block           li1029_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'[\s^2^|F~o~|+0.0003|F~o~|^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^|F~o~|+0.0003|F~o~|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1268.0(6)
_cod_original_formula_sum        'C10 H10 Cl1 N3 O2 S1'
_cod_database_code               2001738