Hydrotelluration of acetylenic Esters: Structural Characterization of Stereoisomers of Methyl/ethyl (β-aryltelluro)acrylates
Chauhan, Ashok Kumar Singh; Singh, Bandana; Srivastava, Ramesh Chandra; Duthie, Andrew; Butcher, Ray Jay; RSC Adv.  (2015) –; doi:10.1039/C5RA07854G

data_7220841
_publ_section_title
;
 Hydrotelluration of acetylenic Esters: Structural Characterization of
 Stereoisomers of Methyl/ethyl (\b-aryltelluro)acrylates
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA07854G
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H15 N O2 Te'
_chemical_formula_sum            'C12 H15 N O2 Te'
_chemical_formula_weight         332.85
_chemical_melting_point          372.5(5)
_chemical_name_common
'(Z)-((4-(N,N-dimethyl)phenyl)(2-methoxycarbonylvinyl)telluride '
_chemical_name_systematic
'(Z)-Methyl 2-(4'-(N,N-dimethyl)phenyltelluro)acrylate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-04-22 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.239(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.969(5)
_cell_length_b                   5.535(5)
_cell_length_c                   14.965(5)
_cell_measurement_reflns_used    3728
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.2259
_cell_measurement_theta_min      2.6205
_cell_volume                     642.5(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'Sir92 (Altomare et al. 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8095
_diffrn_reflns_point_group_measured_fraction_full 0.707
_diffrn_reflns_point_group_measured_fraction_max 0.635
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         41.189
_diffrn_reflns_theta_min         2.797
_exptl_absorpt_coefficient_mu    2.301
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             324
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane/ethyl acetate'
_exptl_crystal_size_max          0.7316
_exptl_crystal_size_mid          0.4537
_exptl_crystal_size_min          0.2697
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         5439
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0169P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.302
_reflns_Friedel_fraction_full    0.417
_reflns_Friedel_fraction_max     0.295
_reflns_number_gt                4789
_reflns_number_total             5439
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra07854g2.cif
_cod_data_source_block           5Aa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '372-373' was changed to '372.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_database_code               7220841
_shelxl_version_number           2014-1
_shelx_res_checksum              63401