Preparation and evaluation of carborane analogues of tamoxifen.
Beer, Michael L.; Lemon, Jennifer; Valliant, John F.; Journal of medicinal chemistry 53 (2010) 8012–8020; doi:10.1021/jm100758j

data_1502667
_publ_contact_author             'John F. Valliant'
_publ_section_title
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 Preparation and evaluation of carborane analogues of tamoxifen.
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_journal_issue                   22
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              8012
_journal_page_last               8020
_journal_paper_doi               10.1021/jm100758j
_journal_volume                  53
_journal_year                    2010
_chemical_formula_moiety         'C18 H26 B10 O'
_chemical_formula_sum            'C18 H26 B10 O'
_chemical_formula_weight         366.49
_chemical_name_systematic
;
 ?
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_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 95.656(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7571(9)
_cell_length_b                   6.5335(4)
_cell_length_c                   18.0351(12)
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.68
_cell_measurement_theta_min      3.33
_cell_volume                     2082.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
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_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12758
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.18
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_refine_ls_R_factor_all          0.0563
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.3740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                2843
_reflns_number_total             3713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm100758j_si_002.cif
_cod_data_source_block           beer080m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1502667