4-Methylbicyclo[6.3.0]undecane-2,6-dione, (I), 7-bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (II), 7-acetonyl-4-methylbicyclo[6.3.0]undecane-2,6-dione, (III), and 8-methyltricyclo[9.3.0.0^2,6^]tetradec-5-ene-4,10-dione, (IV)
Umehara, Misao; Hosomi, Hiroyuki; Ohba, Shigeru; Acta Crystallographica Section C 55 (1999) 1721–1725; doi:10.1107/S0108270199007088

data_2009039
_publ_section_title
;
 4-Methylbicyclo[6.3.0]undecane-2,6-dione, (I),
 7-bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (II),
 7-acetonyl-4-methylbicyclo[6.3.0]undecane-2,6-dione, (III), and
 8-methyltricyclo[9.3.0.0^2,6^]tetradec-5-ene-4,10-dione, (IV)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1721
_journal_page_last               1725
_journal_paper_doi               10.1107/S0108270199007088
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C12 H17 Br1 O2'
_chemical_formula_sum            'C12 H17 Br O2'
_chemical_formula_weight         273.17
_chemical_name_systematic
;
7-Bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'International Tables Vol.IV(1974)'
_cell_angle_alpha                92.84(2)
_cell_angle_beta                 101.39(2)
_cell_angle_gamma                87.87(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4420(10)
_cell_length_b                   14.747(3)
_cell_length_c                   5.586(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     600.0(3)
_computing_cell_refinement       ' AFC/MSC Diffractometer Control System'
_computing_data_collection
; AFC/MSC Diffractometer Control System
(Rigaku Corporation, 1993)
;
_computing_data_reduction        'local programs'
_computing_molecular_graphics    CRYSTAN-GM
_computing_publication_material  CRYSTAN-GM
_computing_structure_refinement  CRYSTAN-GM
_computing_structure_solution    ' CRYSTAN-GM (Edwards et al., 1996)'
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2286
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.405
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate-like
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1908
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0009F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.049
_reflns_number_gt                1542
_reflns_number_total             2107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oa1088.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 15 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        600.1(3)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C12 H17 Br1 O2'
_cod_database_code               2009039