Crystallographic identification of an unexpected by-product in an Ullman's reaction toward biphenyls: 1-(4-hexyloxy-3-hydroxyphenyl)ethanone
Manzano, Veronica E.; Baggio, Ricardo; Cukiernik, Fabio D.; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615019919

data_2020284
_publ_section_title
;
 Crystallographic identification of an unexpected by-product in an
 Ullman's reaction toward biphenyls:
 1-(4-hexyloxy-3-hydroxyphenyl)ethanone
;
_journal_coeditor_code           FN3208
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615019919
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H20 O3'
_chemical_formula_moiety         'C14 H20 O3'
_chemical_formula_sum            'C14 H20 O3'
_chemical_formula_weight         236.30
_chemical_name_systematic
;
1-(4-Hexyloxy-3-hydroxyphenyl)ethanone
;
_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'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
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;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
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SHELXL2014 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170(2)
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_diffrn_measurement_device       four-circle
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
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_exptl_absorpt_coefficient_mu    0.081
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;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
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_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0741P)^2^+0.6907P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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