Calcium mediated efficient synthesis of N-arylamidines from organic nitriles and amines.
Banerjee, Indrani; Sagar, Shweta; Panda, Tarun K.; Organic & biomolecular chemistry 18 (2020) 4231–4237; doi:10.1039/d0ob00805b

data_7157507
_publ_section_title
;
 Calcium mediated efficient synthesis of N-arylamidines from organic
 nitriles and amines.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4231
_journal_page_last               4237
_journal_paper_doi               10.1039/d0ob00805b
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C26 H28 Cl N3 O, C H Cl3'
_chemical_formula_sum            'C27 H29 Cl4 N3 O'
_chemical_formula_weight         553.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-04-18 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.275(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.988(2)
_cell_length_b                   15.255(2)
_cell_length_c                   14.374(2)
_cell_measurement_reflns_used    5215
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     2760.0(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38432
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         3.045
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1150.00
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_refine_diff_density_max         2.52
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.717
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3791
_refine_ls_wR_factor_ref         0.4069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4767
_reflns_number_total             6357
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0ob00805b2.cif
_cod_data_source_block           panda-17
_cod_depositor_comments
;
Adding full bibliography for 7157506--7157509.cif.

2025-03-05
Z value and formula fixed to values more according to usual
chemical conventions. A chloroform solvent molecule has been added too.
                miguel
;
_cod_original_formula_sum            'C26 H28 Cl N3 O'
_cod_original_formula_weight         433.98
_cod_original_formula_moiety         'C26 H28 Cl N3 O'
_cod_original_formula_units_Z            5
_cod_database_code               7157507
_shelx_res_checksum              96505
_shelx_hkl_checksum              18091