Ru-catalysed synthesis of fused heterocycle-pyridinones and -pyrones
Urriolabeitia, Esteban Pablo; Ruiz, Sara; Carrera, Clara; Villuendas, Pedro; Org. Biomol. Chem.  (2017) –; doi:10.1039/C7OB01497J

data_7155909
_publ_section_title
;
 Ru-catalysed synthesis of fused heterocycle-pyridinones and -pyrones
;
_journal_name_full               'Org. Biomol. Chem.'
_journal_paper_doi               10.1039/C7OB01497J
_journal_year                    2017
_chemical_formula_sum            'C11 H13 N O S'
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_space_group_crystal_system      triclinic
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_audit_update_record
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2016-12-16 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
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_cell_angle_alpha                100.469(4)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0266
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.232
_diffrn_reflns_theta_min         2.994
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82200
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.27
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_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.255
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0535P)^2^+0.1420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1866
_reflns_number_total             2310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ob01497j2.cif
_cod_data_source_block           '__3aa'
_cod_database_code               7155909
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              81704