Tandem C‒C coupling ‒ intramolecular acetylenic Schmidt reaction under Pd/C‒Cu catalysis
Batchu, Venkateswara Rao; Barange, Deepak Kumar; Kumar, Dinesh; Sreekanth, Bukkapattanam R.; Vyas, K.; Reddy, E. Amarender; Pal, Manojit; Chemical Communications (Cambridge, United Kingdom)  (2007) 1966–1968; doi:10.1039/b617823e

data_7113285
_publ_section_title
;
 Tandem C--C coupling -- intramolecular acetylenic Schmidt reaction under
 Pd/C--Cu catalysis
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   19
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1966
_journal_page_last               1968
_journal_paper_doi               10.1039/b617823e
_journal_year                    2007
_chemical_formula_moiety         'C14 H14 N2 O2 '
_chemical_formula_sum            'C14 H14 N2 O2'
_chemical_formula_weight         242.28
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.78(1)
_cell_length_b                   4.560(3)
_cell_length_c                   11.134(7)
_cell_measurement_reflns_used    4826
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     1207.3(12)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9801
_diffrn_measured_fraction_theta_max 0.9635
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13936
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             512.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       275.7(20)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1231
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
3861.1500 5318.8000 1509.9700
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                917
_reflns_number_total             1401
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_duplicate_entry             7101888
_cod_data_source_file            b617823e.txt
_cod_data_source_block           '__DKB_006'
_cod_original_formula_sum        'C14 H14 N2 O2 '
_cod_database_code               7113285