<i>p</i>-Bromobenzoate derivative of 3-(<i>tert</i>-butyldimethylsilyl)-5-hydroxy-2(5<i>H</i>)-furanone
Parvez, M.; Yu, S.; Keay, B. A.; Acta Crystallographica Section C 49 (1993) 992–993; doi:10.1107/S010827019201165X

data_2001725
_publ_section_title
;
 <i>p</i>-Bromobenzoate derivative of
 3-(<i>tert</i>-butyldimethylsilyl)-5-hydroxy-2(5<i>H</i>)-furanone
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              992
_journal_page_last               993
_journal_paper_doi               10.1107/S010827019201165X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H21 Br O4 Si'
_chemical_formula_weight         397.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.93(6)
_cell_angle_beta                 109.10(6)
_cell_angle_gamma                87.59(5)
_cell_formula_units_Z            2
_cell_length_a                   7.350(4)
_cell_length_b                   19.906(10)
_cell_length_c                   6.726(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    152.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     927.5(10)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3560
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <0.7
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.27
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.71
_refine_ls_goodness_of_fit_obs   3.49
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2289
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          2289
_reflns_number_total             3279
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1021.cif
_cod_data_source_block           br1021_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        927.0(10)
_cod_original_formula_sum        'C17 H21 Br1 O4 Si1'
_cod_database_code               2001725