Preparation, structural characterization, and thermochemistry of an isolable 4-arylphenoxyl radical.
Porter, Thomas R.; Kaminsky, Werner; Mayer, James M.; The Journal of organic chemistry 79 (2014) 9451–9454; doi:10.1021/jo501531a

data_4029976
_publ_section_title
;
 Preparation, structural characterization, and thermochemistry of an
 isolable 4-arylphenoxyl radical.
;
_journal_issue                   20
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9451
_journal_page_last               9454
_journal_paper_doi               10.1021/jo501531a
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C20 H25 N O3'
_chemical_formula_sum            'C20 H25 N O3'
_chemical_formula_weight         327.41
_chemical_name_common            trp031014
_chemical_name_systematic
;
 trp031014
;
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_gamma                90
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_cell_length_b                   10.1733(4)
_cell_length_c                   15.1181(5)
_cell_measurement_reflns_used    510
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1729.67(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
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_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
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_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_correction_T_min  0.9514
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_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.5803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo501531a_si_003.cif
_cod_data_source_block           trp031014_0ma
_cod_depositor_comments
'Adding full bibliography for 4029976--4029977.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4029976