(4a<i>SR</i>,7<i>SR</i>,9a<i>RS</i>)-9a-Bromo-7-methyl-5,5-dioxo-1,2,4a,6,7,9a-hexahydro-8-oxa-5λ^6^-thia-1,4-benzocyclohepten-9-one
Zeller, Matthias; Hunter, Allen D.; Sampson, Paul; Chumachenko, Nataliya; Acta Crystallographica Section E 60 (2004) o724–o726; doi:10.1107/S1600536804007603

data_2203542
_publ_section_title
(4a<i>SR</i>,7<i>SR</i>,9a<i>RS</i>)-9a-Bromo-7-methyl-5,5-dioxo-1,2,4a,6,7,9a-hexahydro-8-oxa-5\l^6^-thia-1,4-benzocyclohepten-9-one
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o724
_journal_page_last               o726
_journal_paper_doi               10.1107/S1600536804007603
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H13 Br O4 S'
_chemical_formula_moiety         'C10 H13 Br O4 S'
_chemical_formula_sum            'C10 H13 Br O4 S'
_chemical_formula_weight         309.17
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.724(3)
_cell_angle_beta                 94.191(3)
_cell_angle_gamma                101.615(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2069(10)
_cell_length_b                   9.2067(15)
_cell_length_c                   10.4197(17)
_cell_measurement_reflns_used    4693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3255
_cell_measurement_theta_min      2.263
_cell_volume                     580.50(16)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1997--1999)'
_computing_data_collection       'SMART (Bruker, 1997--2000)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5489
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.716
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.1857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 1997--1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.591
_refine_diff_density_min         -1.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0552P)^2^+0.2933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                2627
_reflns_number_total             2814
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6433.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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_enum 1527 2010-12-29 10:47:43Z saulius 

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_database_code               2203542
_cod_database_fobs_code          2203542