<i>rac</i>-(<i>E</i>,<i>trans</i>)-4-Bromo-10,10-dimethyl-9,11-dioxabicyclo[6.3.0]undec-4-ene
Schollmeyer, Dieter; Heidrich, Maximilian; Detert, Heiner; IUCrData 5 (2020) x201302–; doi:10.1107/S2414314620013024

data_1559228
_publ_section_title
;
 <i>rac</i>-(<i>E</i>,<i>trans</i>)-4-Bromo-10,10-dimethyl-9,11-dioxabicyclo[6.3.0]undec-4-ene
;
_journal_coeditor_code           BT4098
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x201302
_journal_paper_doi               10.1107/S2414314620013024
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C11 H17 Br O2'
_chemical_formula_moiety         'C11 H17 Br O2'
_chemical_formula_sum            'C11 H17 Br O2'
_chemical_formula_weight         261.15
_chemical_melting_point          313
_chemical_name_systematic
<i>rac</i>-(<i>E</i>,<i>trans</i>)-4-Bromo-10,10-dimethyl-9,11-dioxabicyclo[6.3.0]undec-4-ene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                101.843(6)
_cell_angle_beta                 90.893(6)
_cell_angle_gamma                104.642(6)
_cell_formula_units_Z            2
_cell_length_a                   7.5770(6)
_cell_length_b                   7.6838(6)
_cell_length_c                   10.2038(8)
_cell_measurement_reflns_used    10380
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.78
_cell_volume                     561.11(8)
_computing_cell_refinement
;
<i>X-AREA Recipe</i> (Stoe & Cie, 2019)
;
_computing_data_collection
;
<i>X-AREA WinXpose</i> (Stoe & Cie, 2019)
;
_computing_data_reduction
;
<i>X-AREA Integrate</i> (Stoe & Cie, 2019)
;
_computing_molecular_graphics
;
Platon (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4770
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.892
_diffrn_reflns_theta_min         2.806
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    3.636
_exptl_absorpt_correction_T_max  0.4597
_exptl_absorpt_correction_T_min  0.1948
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+2.0148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                2481
_reflns_number_total             2631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4098sup1.cif
_cod_data_source_block           I
_cod_database_code               1559228
_cod_database_fobs_code          1559228
_shelx_estimated_absorpt_t_min   0.339
_shelx_estimated_absorpt_t_max   0.429
_shelx_hkl_checksum              51935
_shelx_res_checksum              53018