cis-5-Methyl-4-phenyl-3-(4-toluenesulfonyl)-1,3-oxazin-2-one
Campi, Eva M.; Fallon, Gary D.; Holmes, Andrea; Perlmutter, Patrick; Teo, Chin C.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 279–280; doi:10.1107/S0108270194008838

data_2003219
_publ_section_title
;
cis-5-Methyl-4-phenyl-3-(4-toluenesulfonyl)-1,3-oxazin-2-one
;
_journal_coeditor_code           TA1011
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              279
_journal_page_last               280
_journal_paper_doi               10.1107/S0108270194008838
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H19 N O4 S'
_chemical_formula_sum            'C18 H19 N O4 S'
_chemical_formula_weight         345.4
_chemical_name_systematic
;
 cis-5-Methyl-4-phenyl-3-(4-toluenesulfonyl)-1,3-oxazin-2-one
;
_chemical_temperature_decomposition 148
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   18.688(9)
_cell_length_b                   11.428(6)
_cell_length_c                   15.797(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      14
_cell_volume                     3374(3)
_computing_cell_refinement       'Philips PW1100 software'
_computing_data_collection       'Philips PW1100 software'
_computing_data_reduction        'Philips PW1100 software'
_computing_molecular_graphics    SHELXTL-plus
_computing_structure_refinement  shelx76
_computing_structure_solution    shelx76
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3259
_diffrn_reflns_theta_max         65.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.85
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   'Gaussian (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_density_meas      1.350(10)
_exptl_crystal_density_method    'flotation in CCl~4~/hexane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.476
_refine_ls_goodness_of_fit_obs   0.772
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0095F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.106
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          2006
_reflns_number_total             2875
_reflns_observed_criterion       >3sigma(I)
_cod_duplicate_entry             2010500
_cod_data_source_file            ta1011.cif
_cod_data_source_block           sm140
_cod_depositor_comments
;
 Merging this entry with the original data file and
 marking it as a duplicate of entry 2010500.

 Antanas Vaitkus,
 2017-01-18

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been
'148(dec)'. The value '148(dec)' was changed to '148'.

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0095F^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^(F) +
0.0095F^2^]'.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_database_code               2003219