A binuclear aluminium complex as a single competent catalyst for efficient synthesis of urea, biuret, isourea, isothiourea, phosphorylguanidine, and quinazolinones
Bano, Kulsum; Sharma, Jyoti; Jain, Archana; Tsurugi, Hayato; Panda, Tarun K.; RSC Advances 13 (2023) 3020–3032; doi:10.1039/D2RA07714K

data_7246177
_publ_section_title
;
 A binuclear aluminium complex as a single competent catalyst for
 efficient synthesis of urea, biuret, isourea, isothiourea,
 phosphorylguanidine, and quinazolinones
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              3020
_journal_page_last               3032
_journal_paper_doi               10.1039/D2RA07714K
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C22 H22 N2 O'
_chemical_formula_sum            'C22 H22 N2 O'
_chemical_formula_weight         330.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-25 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.242(12)
_cell_length_b                   15.493(18)
_cell_length_c                   11.726(13)
_cell_measurement_reflns_used    4117
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.160
_cell_measurement_theta_min      2.178
_cell_volume                     1861(4)
_computing_molecular_graphics    WinGx
_computing_publication_material  'ORTEP 3'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.5948
_diffrn_reflns_av_unetI/netI     0.6040
_diffrn_reflns_Laue_measured_fraction_full 0.872
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9865
_diffrn_reflns_point_group_measured_fraction_full 0.835
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.160
_diffrn_reflns_theta_min         2.178
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59912
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ;colorless'
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3330
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.4657
_refine_ls_R_factor_gt           0.1139
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.3236
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.794
_reflns_Friedel_fraction_max     0.755
_reflns_number_gt                682
_reflns_number_total             3330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra07714k2.cif
_cod_data_source_block           shelx
_cod_database_code               7246177
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              43608