(1<i>S</i>,3<i>S</i>,8<i>R</i>,9<i>S</i>,10<i>R</i>)-9,10-Epoxy-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodecane
Bimoussa, Abdoullah; Auhmani, Aziz; Ait Itto, My Youssef; Daran, Jean-Claude; Auhmani, Abdelwahed; Acta Crystallographica Section E 70 (2014) o480–; doi:10.1107/S1600536814006230

data_2239229
_publ_section_title
;
 (1<i>S</i>,3<i>S</i>,8<i>R</i>,9<i>S</i>,10<i>R</i>)-9,10-Epoxy-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodecane
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o480
_journal_paper_doi               10.1107/S1600536814006230
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H26 O'
_chemical_formula_moiety         'C16 H26 O'
_chemical_formula_sum            'C16 H26 O'
_chemical_formula_weight         234.37
_chemical_name_systematic
(1<i>S</i>,3<i>S</i>,8<i>R</i>,9<i>S</i>,10<i>R</i>)-9,10-Epoxy-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodecane
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.777(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5563(10)
_cell_length_b                   5.7548(5)
_cell_length_c                   11.7096(13)
_cell_measurement_reflns_used    1871
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.4830
_cell_measurement_theta_min      3.8870
_cell_volume                     710.52(12)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8241
_diffrn_reflns_theta_full        26.400
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.484
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       box
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0267P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                2150
_reflns_number_total             2899
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5778sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2239229
_cod_database_fobs_code          2239229
_shelx_hkl_checksum              71564
_shelx_res_checksum              79013
_shelxl_version_number           .2013