A norbornenyl derivative with through-space ketone π-interaction
Lloyd, Barry A.; Arif, Atta M.; Allred, Evan L.; Acta Crystallographica Section C 56 (2000) 1377–1379; doi:10.1107/S0108270100011185

data_2011487
_publ_section_title
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 A norbornenyl derivative with through-space ketone \p-interaction
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1377
_journal_page_last               1379
_journal_paper_doi               10.1107/S0108270100011185
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C19 H17 Br O3'
_chemical_formula_weight         373.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.6750(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3936(3)
_cell_length_b                   8.2659(2)
_cell_length_c                   16.9840(5)
_cell_measurement_reflns_used    17290
_cell_measurement_temperature    148.00(10)
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      4.39
_cell_volume                     1599.41(7)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'WinGX (Farrugia, 1998) and  ORTEP3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full .973
_diffrn_measured_fraction_theta_max .973
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0232
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8643
_diffrn_reflns_theta_full        32.59
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         4.35
_diffrn_standards_decay_%        ' < 2.0%'
_diffrn_standards_number         'none, short data collection time, 3.5 h'
_exptl_absorpt_coefficient_mu    2.58
_exptl_absorpt_correction_T_max  .6262
_exptl_absorpt_correction_T_min  .5113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN  (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .2
_refine_diff_density_max         .589
_refine_diff_density_min         -.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0168P)^2^+1.2341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0898
_reflns_number_gt                4073
_reflns_number_total             5678
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1550.cif
_cod_data_source_block           1-OPBB
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2011487
_cod_database_fobs_code          2011487