(1<i>R</i>,3<i>S</i>,8<i>R</i>)-3,7,7,10-Tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-en-11-one
Bimoussa, Abdoullah; Auhmani, Aziz; Ait Itto, My Youssef; Daran, Jean-Claude; Abdelwahed, Auhmani; Acta Crystallographica Section E 70 (2014) o81–o82; doi:10.1107/S1600536813034041

data_2239159
_publ_section_title
;
 (1<i>R</i>,3<i>S</i>,8<i>R</i>)-3,7,7,10-Tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-en-11-one
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o81
_journal_page_last               o82
_journal_paper_doi               10.1107/S1600536813034041
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H24 O'
_chemical_formula_moiety         'C16 H24 O'
_chemical_formula_sum            'C16 H24 O'
_chemical_formula_weight         232.35
_chemical_name_systematic
(1<i>R</i>,3<i>S</i>,8<i>R</i>)-3,7,7,10-Tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-en-11-one
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.430(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4379(2)
_cell_length_b                   7.8889(3)
_cell_length_c                   13.5122(5)
_cell_measurement_reflns_used    7217
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      33.04
_cell_measurement_theta_min      3.00
_cell_volume                     680.49(4)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
2012)
and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'SHELXL2013 (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15568
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.170
_diffrn_reflns_theta_min         2.996
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         4902
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+0.0218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                4331
_reflns_number_total             4902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fy2107sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2239159
_cod_database_fobs_code          2239159