Methyl 3-[2-(<i>tert</i>-Butylthio)phenyl]propenoate
Blake, A. J.; Cadogan, J. I. G.; Dijksma, F. J. J.; Gould, R. O.; MacPherson, A. D.; McNab, H.; Acta Crystallographica Section C 51 (1995) 509–511; doi:10.1107/S0108270194009777

data_2003259
_publ_section_title
;
 Methyl 3-[2-(<i>tert</i>-Butylthio)phenyl]propenoate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              509
_journal_page_last               511
_journal_paper_doi               10.1107/S0108270194009777
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
The title compound was made by a Wittig reaction of 2-(t-butylthio)benzalde-
hyde with methyl triphenylphosphoranylidenacetate in dichloromethane
(MacPherson, 1994; Cadogan, MacPherson & McNab, 1994).  Crystals were grown
from hexane solution.
;
_chemical_formula_moiety         'C14 H18 O2 S'
_chemical_formula_sum            'C14 H18 O2 S'
_chemical_formula_weight         250.34
_chemical_melting_point          332.5(5)
_chemical_name_common            'Methyl 2-(t-Butylthio)cinnamate'
_chemical_name_systematic
;
 Methyl 3-[2-(t-Butylthio)phenyl]propenoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8813(14)
_cell_length_b                   15.474(3)
_cell_length_c                   14.919(6)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     1351.2(7)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4  (Stoe & Cie, 1988a)'
_computing_data_reduction        'Stoe REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1992)'
_computing_structure_refinement  'SHELXL-92  (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-90  (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method
;
\w-2\q scans of variable width using on-line profile-fitting (Clegg, 1981)
;
_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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3471
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       blocks
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment
; H atoms placed in calculated positions, with U~iso~ = 1.2U~eq~
 of the carbon atom on which
  the hydrogen atom is riding
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_obs          0.0295
_refine_ls_shift/esd_max         0.029
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.5806P]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0803
_refine_ls_wR_factor_obs         0.0727
_reflns_number_observed          2028
_reflns_number_total             2379
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1130.cif
_cod_data_source_block           butest
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '332-333K' was changed to '332.5(5)'
- the average value was taken and precision was
estimated.

'_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.5806P]' 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^2^)+(0.0362P)^2^+0.5806P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003259