One-pot FeCl3-catalyzed sustainable synthesis of pyrimidines using ammonium iodide, aldehydes and alkyl lactate as raw materials
Fu, Meitian; Li, Jingpeng; Zhang, Zhou; Wan, Juan; Yuan, Minglong; Huang, Chao; Green Chemistry 26 (2024) 8854–8860; doi:10.1039/D4GC02655A

data_7248977
_publ_section_title
;
 One-pot FeCl3-catalyzed sustainable synthesis of pyrimidines using
 ammonium iodide, aldehydes and alkyl lactate as raw materials
;
_journal_issue                   15
_journal_name_full               'Green Chemistry'
_journal_page_first              8854
_journal_page_last               8860
_journal_paper_doi               10.1039/D4GC02655A
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C19 H16 N2 O2'
_chemical_formula_sum            'C19 H16 N2 O2'
_chemical_formula_weight         304.34
_chemical_name_common            md_hc11
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2023-11-14 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                103.317(3)
_cell_angle_beta                 104.368(4)
_cell_angle_gamma                104.813(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3522(7)
_cell_length_b                   10.6585(10)
_cell_length_c                   10.8591(10)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.9259
_cell_measurement_theta_min      4.5192
_cell_volume                     756.72(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14697
_diffrn_reflns_theta_full        73.92
_diffrn_reflns_theta_max         73.92
_diffrn_reflns_theta_min         4.52
_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.869
_refine_ls_abs_structure_details
;

Flack x determined using 945 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.665
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4658
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      2.664
_refine_ls_R_factor_all          0.2791
_refine_ls_R_factor_gt           0.2662
_refine_ls_shift/su_max          0.173
_refine_ls_shift/su_mean         0.035
_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          0.5610
_refine_ls_wR_factor_ref         0.5743
_reflns_number_gt                3678
_reflns_number_total             4658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4gc02655a2.cif
_cod_data_source_block           md_hc11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7248977.cif.
;
_cod_original_cell_volume        756.72(12)
_cod_database_code               7248977
_shelx_res_checksum              17663
_shelx_hkl_checksum              11561