Carbamoyl-N-aryl-imine-urea: a new framework to obtain a putative leishmanicidal drug-candidate
Alves, Marina A.; de Queiroz, Aline C.; Leite, Anderson Brandão; Martins, Felipe T.; Doriguetto, Antonio C.; Barreiro, Eliezer J.; Alexandre-Moreira, Magna S.; Lima, Lídia M.; RSC Advances 10 (2020) 12384–12394; doi:10.1039/D0RA00287A

data_7240222
_publ_section_title
;
 Carbamoyl-N-aryl-imine-urea: a new framework to obtain a putative
 leishmanicidal drug-candidate
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              12384
_journal_page_last               12394
_journal_paper_doi               10.1039/D0RA00287A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C13 H10 Cl N5 O5, 0.5(H2 O)'
_chemical_formula_sum            'C13 H11 Cl N5 O5.5'
_chemical_formula_weight         360.71
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-02-15 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.513(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.666(5)
_cell_length_b                   8.002(5)
_cell_length_c                   33.179(5)
_cell_measurement_reflns_used    35580
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.240
_cell_measurement_theta_min      3.101
_cell_volume                     3055(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  KappaCCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1930
_diffrn_reflns_av_unetI/netI     0.1080
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            35580
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.154
_diffrn_reflns_theta_min         3.101
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0742P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2282
_reflns_number_total             5317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra00287a2.cif
_cod_data_source_block           1491
_cod_depositor_comments
;
          Adding full bibliography for 7240222.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety     ' 2(C13 H10 Cl N5 O5), H2 O'
_cod_original_formula_sum        'C26 H22 Cl2 N10 O11'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     721.43
_cod_database_code               7240222
_shelxl_version_number           2014-3
_shelx_res_checksum              13876