Dual Function of Cabon Tetrachloride: Synthesis of Chlorinated Heterocycles.
Kumar, Shiv; Saunthwal, Rakesh K.; Saini, Kapil Mohan; Verma, Akhilesh K.; Chemical Communications  (2019) –; doi:10.1039/C9CC04746H

data_7123977
_publ_section_title
;
 Dual Function of Cabon Tetrachloride: Synthesis of Chlorinated
 Heterocycles.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04746H
_journal_year                    2019
_chemical_formula_moiety         'C24 H15 Cl4 N O'
_chemical_formula_sum            'C24 H15 Cl4 N O'
_chemical_formula_weight         475.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-06-01 deposited with the CCDC.    2019-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.895(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0953(5)
_cell_length_b                   26.4194(9)
_cell_length_c                   8.7916(5)
_cell_measurement_reflns_used    7811
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7060
_cell_measurement_theta_min      3.8020
_cell_volume                     2126.9(2)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26358
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.447
_exptl_absorpt_coefficient_mu    0.573
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             968
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0396P)^2^+1.6848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3302
_reflns_number_total             3733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04746h2.cif
_cod_data_source_block           shelx
_cod_database_code               7123977
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              49237