<i>O</i>-Ethyl <i>S</i>-[1-(3,4-dimethoxyphenyl)-2-(hydroxyimino)propyl] dithiocarbonate
Hartung, Jens; Daniel, Kristina; Svoboda, Ingrid; Fuess, Hartmut; Acta Crystallographica Section E 61 (2005) o3437–o3439; doi:10.1107/S1600536805029909

data_2206949
_publ_section_title
;
 <i>O</i>-Ethyl
 <i>S</i>-[1-(3,4-dimethoxyphenyl)-2-(hydroxyimino)propyl]
 dithiocarbonate
;
_journal_coeditor_code           FL6186
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3437
_journal_page_last               o3439
_journal_paper_doi               10.1107/S1600536805029909
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H19 N O4 S2'
_chemical_formula_moiety         'C14 H19 N O4 S2'
_chemical_formula_sum            'C14 H19 N O4 S2'
_chemical_formula_weight         329.42
_chemical_melting_point          375
_chemical_name_systematic
;
O-Ethyl-S-[1-(3,4-dimethoxyphenyl)-2-oximinopropyl]dithiocarbonate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.66(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.114(2)
_cell_length_b                   7.319(2)
_cell_length_c                   25.575(6)
_cell_measurement_reflns_used    1190
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      22.009
_cell_measurement_theta_min      2.550
_cell_volume                     1686.5(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
PLATON-2002 (Spek, 1990, 2003) and ORTEP-3 (Farrugia, 1997,
2005)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 'Sapphire CCD detector'
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method
;
Rotation method data acquisition using phi scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            4733
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.13
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.124P)^2^+1.166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2196
_reflns_number_gt                1809
_reflns_number_total             3161
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6186.cif
_cod_data_source_block           I
_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      P21/c
_cod_database_code               2206949
_cod_database_fobs_code          2206949