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_7220840
_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_formula_moiety         'C14 H18 O2 Te'
_chemical_formula_sum            'C14 H18 O2 Te'
_chemical_formula_weight         345.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-06-02 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                88.279(3)
_cell_angle_beta                 86.598(3)
_cell_angle_gamma                79.657(2)
_cell_formula_units_Z            4
_cell_length_a                   7.4608(2)
_cell_length_b                   10.2199(3)
_cell_length_c                   18.9450(7)
_cell_measurement_reflns_used    8856
_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      2.7738
_cell_volume                     1418.28(8)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_computing_structure_solution    'Superflip (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.861
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22076
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.844
_diffrn_reflns_theta_min         2.925
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   analytical
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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    1.620
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2221
_exptl_crystal_size_mid          0.1404
_exptl_crystal_size_min          0.0653
_refine_diff_density_max         3.011
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+4.3282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5494
_reflns_number_total             7036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra07854g2.cif
_cod_data_source_block           3Ba
_cod_database_code               7220840
_shelxl_version_number           2013-4
_shelx_res_checksum              5236