Deux Composés Trisubstitués de la 4-Méthylènecyclooctanone
Ginderow, Daria; Louis Fensterbank; Catherine Jorand-Lebrun; Max Malacria; Acta Crystallographica Section C 53 (1997) 1661–1665; doi:10.1107/S0108270197008391

data_2006718
_publ_section_title
;
 Deux Compos\'es Trisubstitu\'es de la 4-M\'ethyl\`enecyclooctanone
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1661
_journal_page_last               1665
_journal_paper_doi               10.1107/S0108270197008391
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C25 H34 O7 S'
_chemical_formula_sum            'C25 H34 O7 S'
_chemical_formula_weight         478.58
_chemical_name_systematic
;
6,6'-di-t-butylcarbonyloxy-2-ph\'enylsulfonyl-4-m\'ethyl\`enecyclooctanone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.20(5)
_cell_angle_beta                 74.26(3)
_cell_angle_gamma                77.26(4)
_cell_formula_units_Z            2
_cell_length_a                   9.678(3)
_cell_length_b                   11.042(9)
_cell_length_c                   13.668(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      24.11
_cell_volume                     1276.0(13)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4489
_diffrn_reflns_theta_max         64.94
_diffrn_reflns_theta_min         3.61
_diffrn_standards_decay_%        -1.37
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_description       primatic
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         .371
_refine_diff_density_min         -.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_obs          .0432
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0626P)^2^+0.5803P] where P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1178
_refine_ls_wR_factor_obs         .1160
_reflns_number_observed          4053
_reflns_number_total             4298
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1250.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F~o~^2^)+(0.0626P)^2^+0.5803P] where P=(F~o~^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~^2^)+(0.0626P)^2^+0.5803P] where P=(F~o~^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1276.0(12)
_cod_database_code               2006718