Synthesis of organochalcogens stabilized by intramolecular non-bonded interactions of sterically unhindered 2-phenyl-2-oxazolineElectronic supplementary information (ESI) available: 77Se NMR spectrum of 14, molecular structure of 16 and packing diagram of 15. See http://www.rsc.org/suppdata/nj/b3/b312364b/
Kumar, Sangit; Kandasamy, Karuppasamy; Singh, Harkesh B.; Butcher, Ray J.; New Journal of Chemistry 28 (2004) 640–; doi:10.1039/b312364b

data_7050229
_publ_section_title
;
 Synthesis of organochalcogens stabilized by intramolecular non-bonded
 interactions of sterically unhindered 2-phenyl-2-oxazolineElectronic
 supplementary information (ESI) available: 77Se NMR spectrum of 14,
 molecular structure of 16 and packing diagram of 15. See
 http://www.rsc.org/suppdata/nj/b3/b312364b/
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              640
_journal_paper_doi               10.1039/b312364b
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C18 H16 N2 O2 S2'
_chemical_formula_weight         356.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.376(5)
_cell_angle_beta                 85.840(7)
_cell_angle_gamma                63.251(7)
_cell_formula_units_Z            2
_cell_length_a                   7.7728(7)
_cell_length_b                   7.7691(6)
_cell_length_c                   15.5568(13)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.84
_cell_volume                     835.48(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0106
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2434
_diffrn_reflns_theta_full        57.48
_diffrn_reflns_theta_max         57.48
_diffrn_reflns_theta_min         2.85
_diffrn_standards_interval_count 97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_type   Shelxa
_exptl_crystal_colour            Pale_yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thick_plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.99
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.6710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                2184
_reflns_number_total             2243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312364b.txt
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        835.48(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050229