Tandem ring-opening and formal [3 + 2] cycloaddition of furo[2,3-<i>d</i>]pyrimidine-2,4-diones.
Huang, Li; Han, Ying; Sun, Jing; Sun, Qiu; Yan, Chao-Guo; Organic & biomolecular chemistry 21 (2023) 6028–6033; doi:10.1039/d3ob00769c

data_7159461
_publ_section_title
;
 Tandem ring-opening and formal [3 + 2] cycloaddition of
 furo[2,3-<i>d</i>]pyrimidine-2,4-diones.
;
_journal_issue                   29
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6028
_journal_page_last               6033
_journal_paper_doi               10.1039/d3ob00769c
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C36 H34 N4 O6'
_chemical_formula_sum            'C36 H34 N4 O6'
_chemical_formula_weight         618.67
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_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-05-08 deposited with the CCDC.	2023-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_theta_min      2.30
_cell_volume                     3533.1(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.296
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.595
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_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6932
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_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1679
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_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^)+(0.0826P)^2^+4.8531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3591
_reflns_number_total             6932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob00769c2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7159461--7159463.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7159461
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              56532
_shelx_fab_checksum              75206