A mild synthetic route to α-nitroso diaryl pyrroles.
Brown, Emily B.; Gapare, Rosinah Liandrah; Campbell, Jacob W.; Alkaş, Adil; Sequeira, Steve; Hilborn, James W.; Greening, Sarah M.; Robertson, Katherine N.; Thompson, Alison; Organic & biomolecular chemistry 22 (2024) 6122–6128; doi:10.1039/d4ob00935e

data_7160050
_publ_section_title
;
 A mild synthetic route to &#x3b1;-nitroso diaryl pyrroles.
;
_journal_issue                   30
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6122
_journal_page_last               6128
_journal_paper_doi               10.1039/d4ob00935e
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         '2(C22 H25 N3 O5)'
_chemical_formula_sum            'C44 H50 N6 O10'
_chemical_formula_weight         822.90
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2024-01-08 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
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_cell_length_b                   12.1680(6)
_cell_length_c                   16.7951(8)
_cell_measurement_reflns_used    9706
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.2235
_cell_measurement_theta_min      2.4347
_cell_volume                     2107.82(18)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_source_current           1.4
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_diffrn_source_type              'Incoatec I\mS 3.0'
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_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       'pointed plate (cut)'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.081(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         12867
_refine_ls_number_restraints     1078
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0644
_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^)+(0.1008P)^2^+0.8173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.2034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9415
_reflns_number_total             12867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob00935e2.cif
_cod_data_source_block           Compound8C_AT022_EB1
_cod_depositor_comments
'Adding full bibliography for 7160049--7160050.cif.'
_cod_database_code               7160050
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.995
_diffrn_source_source            'microfocus sealed tube'
_shelx_res_checksum              38469