Vinylogous anionic processes in the formation and interconversion of tetracyclic ring systems.
Thornton, Paul D.; Cameron, T. Stanley; Burnell, D. Jean; Organic & biomolecular chemistry 9 (2011) 3447–3456; doi:10.1039/c0ob01152e

data_7151828
_publ_section_title
;
 Vinylogous anionic processes in the formation and interconversion of
 tetracyclic ring systems.
;
_journal_issue                   9
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3447
_journal_page_last               3456
_journal_paper_doi               10.1039/c0ob01152e
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C14 H16 O2 '
_chemical_formula_sum            'C14 H16 O2'
_chemical_formula_weight         216.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.05(2)
_cell_angle_beta                 118.249(14)
_cell_angle_gamma                94.88(2)
_cell_formula_units_Z            4
_cell_length_a                   8.5532(17)
_cell_length_b                   18.428(5)
_cell_length_c                   8.1080(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.8
_cell_volume                     1115.3(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.1
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6940
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.07
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 155394144
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             464.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       161(21)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3193
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.0027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
4.5682 1.1019 3.6441
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                3193
_reflns_number_total             5942
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0ob01152e.txt
_cod_data_source_block           '_afc5r.xtl_Cu_radiation___'
_cod_original_formula_sum        'C14 H16 O2 '
_cod_database_code               7151828