(<i>E</i>)-3-Methoxy-3-methylsulfanylisothiochroman-4-one oxime
Coustard, Jean-Marie; Le Toquin, Ronan; Leo, Roland; Paulus, Werner; Cousson, Alain; Acta Crystallographica Section E 57 (2001) o256–o257; doi:10.1107/S1600536801002707

data_2200223
_publ_section_title
;
 (<i>E</i>)-3-Methoxy-3-methylsulfanylisothiochroman-4-one oxime
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o256
_journal_page_last               o257
_journal_paper_doi               10.1107/S1600536801002707
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         ' C11 H13 N1 O2 S2 '
_chemical_formula_sum            'C11 H13 N O2 S2'
_chemical_formula_weight         255.35
_chemical_name_systematic
;
(E)-3-methoxy-3-methylsulfanylisothiochroman-4-one oxime
;
_chemical_temperature_decomposition 138.5
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.3725(2)
_cell_length_b                   10.7012(2)
_cell_length_c                   23.0919(4)
_cell_measurement_reflns_used    16060
_cell_measurement_temperature    120
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     2316.05(8)
_computing_cell_refinement
;
DENZO
;
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997), COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
DENZO
;
_computing_molecular_graphics
;
CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      120
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f rotation scans with 2\% steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .044
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16060
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        .00
_exptl_absorpt_coefficient_mu    .44
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1073.97
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .86
_refine_diff_density_min         -.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2317
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979):
0.668, 0.599, 0.382
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .043
_reflns_number_gt                2317
_reflns_number_total             2823
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            tk6001.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '138.5
(dec.)'. The value '138.5 (dec.)' was changed to '138.5'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '138.5
(dec.)'. The value '138.5 (dec.)' was changed to '138.5'.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_cell_volume        2316.0
_cod_original_formula_sum        ' C11 H13 N1 O2 S2 '
_cod_database_code               2200223