Copper-catalyzed [3 + 2 + 1] annulation for functionalized pyridines as potent and dynamic UV absorbers
Maezono, Shizuka Mei Bautista; Kim, Sung Hong; Lee, Yong Rok; Organic Chemistry Frontiers 5 (2018) 3368–; doi:10.1039/C8QO00782A

data_1554408
_publ_section_title
;
 Copper-catalyzed [3 + 2 + 1] annulation for functionalized pyridines as
 potent and dynamic UV absorbers
;
_journal_issue                   23
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              3368
_journal_paper_doi               10.1039/C8QO00782A
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C14 H10 Br N O4'
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_chemical_melting_point          450
_chemical_name_systematic
'Methyl 5-(5-bromo-2-hydroxybenzoyl) nicotinate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
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;
2018-07-28 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
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'Re-crystallisation from solvent: hexane/ethyl acetate'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+1.6989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.000
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_reflns_number_total             3232
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           SM-306
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               1554408
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.529
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_shelx_res_checksum              82915
_shelx_hkl_checksum              79235