3-Hydroxy-<i>N</i>,<i>N</i>-dimethyl-2-butenethioamide
Honda, K.; Tsuchiya, T.; Acta Crystallographica Section C 53 (1997) 374–376; doi:10.1107/S0108270196013686

data_2005994
_publ_contact_author
;
    Kazumasa Honda
 National Institute of Materials and Chemical Research
 Tsukuba,  Ibaraki 305
 Japan
;
_publ_section_title
;
 3-Hydroxy-<i>N</i>,<i>N</i>-dimethyl-2-butenethioamide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              374
_journal_page_last               376
_journal_paper_doi               10.1107/S0108270196013686
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C6 H11 N O S '
_chemical_formula_sum            'C6 H11 N O S'
_chemical_formula_weight         145.22
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.84(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.472(2)
_cell_length_b                   7.107(2)
_cell_length_c                   6.533(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      12.5
_cell_volume                     387.57(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0116
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        -10.06
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   'empirical, \y scan (Karcher et al., 1989)'
_exptl_crystal_colour            'yellow transparent'
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
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_refine_ls_R_factor_obs          0.0530
_refine_ls_shift/esd_max         0.0920
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0000
_refine_ls_wR_factor_obs         0.0580
_reflns_number_observed          541
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_reflns_observed_criterion       >sigma(I)
_cod_data_source_file            fr1014.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00090|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        387.6(2)
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C6 H11 N O S '
_cod_database_code               2005994