Sterically Congested Adamantylnaphthalene Quinone Methides
Jelena Veljković; Lidija Uzelac; Krešimir Molčanov; Kata Mlinarić-Majerski; Marijeta Kralj; Peter Wan; Nikola Basarić; Journal of Organic Chemistry 77 (2012) 4596–4610; doi:10.1021/jo3002479

data_4027189
_publ_section_title
;
 Sterically Congested Adamantylnaphthalene Quinone Methides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4596
_journal_page_last               4610
_journal_paper_doi               10.1021/jo3002479
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C20 H20 O1'
_chemical_formula_sum            'C20 H20 O'
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_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_audit_creation_date             2012-01-23T13:39:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.131(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2751(3)
_cell_length_b                   11.4027(2)
_cell_length_c                   13.4566(4)
_cell_measurement_reflns_used    3506
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.5612
_cell_measurement_theta_min      3.5428
_cell_volume                     1460.47(8)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.002
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'CCD, \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7036
_diffrn_reflns_theta_full        69
_diffrn_reflns_theta_max         75.75
_diffrn_reflns_theta_min         4.65
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.68323
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1094P)^2^+0.2744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1914
_reflns_number_gt                2385
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo3002479_si_001.cif
_cod_data_source_block           jelica-zuti
_cod_original_cell_volume        1460.47(7)
_cod_database_code               4027189