1,4-Hydroxybiradical Behavior Revealed through Crystal Structure-Solid-State Reactivity Correlations
Dario Braga; Shuang Chen; Heather Filson; Lucia Maini; Matthew R. Netherton; Brian O. Patrick; John R. Scheffer; Carl Scott; Wujiong Xia; Journal of the American Chemical Society 126 (2004) 3511–3520; doi:10.1021/ja039076w

data_4112359
_publ_contact_author_address
;
   Department of Chemistry
   The University of British Columbia
   2036 Main Mall
   Vancouver, BC V6T 1Z1
;
_publ_contact_author_email       ' scheffer@chem.ubc.ca '
_publ_contact_author_fax         ' 604-822-2847 '
_publ_contact_author_name        ' Dr John R. Scheffer'
_publ_contact_author_phone       ' 604-822-3496 '
_publ_section_title
;
 1,4-Hydroxybiradical Behavior Revealed through Crystal
 Structure-Solid-State Reactivity Correlations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3511
_journal_page_last               3520
_journal_paper_doi               10.1021/ja039076w
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C19 H22 O '
_chemical_formula_sum            'C19 H22 O'
_chemical_formula_weight         266.38
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.178(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.788(2)
_cell_length_b                   12.827(2)
_cell_length_c                   12.960(1)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      57.4
_cell_measurement_theta_min      53.9
_cell_volume                     2867.0(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR88 (Burla, et. al. 1989)
;
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.02708
_diffrn_orient_matrix_UB_12      0.06661
_diffrn_orient_matrix_UB_13      -0.02672
_diffrn_orient_matrix_UB_21      -0.05084
_diffrn_orient_matrix_UB_22      -0.03226
_diffrn_orient_matrix_UB_23      0.00185
_diffrn_orient_matrix_UB_31      0.00669
_diffrn_orient_matrix_UB_32      0.02450
_diffrn_orient_matrix_UB_33      0.07494
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.02406
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3149
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.16
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0.97
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1152.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.000047(2)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   3.826
_refine_ls_goodness_of_fit_ref   3.927
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00011|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0740
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                2424
_reflns_number_total             3054
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ja039076wsi20031015_043604_05.cif
_cod_data_source_block           13b
_cod_original_cell_volume        2867.0(5)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C19 H22 O '
_cod_database_code               4112359