Design and functionalization of bioactive benzoxazines. An unexpected ortho-substitution effect
Arendt-Pindel, Agata; Marszałek-Harych, Aleksandra; Gębarowska, Elżbieta; Gębarowski, Tomasz; Jędrzkiewicz, Dawid; Pląskowska, Elżbieta; Zalewski, Dariusz; Gulia, Nurbey; Szafert, Sławomir; Ejfler, Jolanta; New Journal of Chemistry 43 (2019) 12042–; doi:10.1039/C8NJ06440G

data_7058596
_publ_section_title
;
 Design and functionalization of bioactive benzoxazines. An unexpected
 ortho-substitution effect
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12042
_journal_paper_doi               10.1039/C8NJ06440G
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C28 H49 N O'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_audit_update_record
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2018-08-06 deposited with the CCDC.    2019-07-02 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
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_diffrn_reflns_theta_full        25.500
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       plate
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_refine_ls_number_reflns         5928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1167
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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^)+(0.0255P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3479
_reflns_number_total             5928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj06440g2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7058586--7058596.cif.'
_cod_database_code               7058596
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.974
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_shelx_res_checksum              88733