Green and efficient synthesis of dibenzyl cyanamides and ureas with cyanamide as a block.
Wang, Zhongjie; He, Yu; Wang, Fang; Wang, Yan; Luo, Hui; Wu, Jianglong; Yang, Jinhui; RSC advances 14 (2024) 23693–23698; doi:10.1039/d4ra04286g

data_7249168
_publ_section_title
;
 Green and efficient synthesis of dibenzyl cyanamides and ureas with
 cyanamide as a block.
;
_journal_issue                   33
_journal_name_full               'RSC advances'
_journal_page_first              23693
_journal_page_last               23698
_journal_paper_doi               10.1039/d4ra04286g
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C15 H12 Br2 N2'
_chemical_formula_weight         380.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-01-10 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.438(12)
_cell_length_b                   25.58(3)
_cell_length_c                   4.893(5)
_cell_measurement_reflns_used    2917
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      3.19
_cell_volume                     1432(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            10532
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.883
_diffrn_reflns_theta_max         24.883
_diffrn_reflns_theta_min         3.185
_exptl_absorpt_coefficient_mu    5.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0241P)^2^+0.5337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                893
_reflns_number_total             1261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra04286g2.cif
_cod_data_source_block           1_a
_cod_database_code               7249168
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.550
_shelx_estimated_absorpt_t_max   0.661
_shelx_res_checksum              45377