Absolute configuration of (1<i>R</i>,3<i>S</i>,8<i>R</i>,11<i>R</i>)-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-en-11-ol
Abdoullah, Bimoussa; Aziz, Auhmani; Ait Itto, My Youssef; Daran, Jean-Claude; Abdelwahed, Auhmani; Acta Crystallographica Section E 69 (2013) o1308–o1309; doi:10.1107/S1600536813018497

data_2238392
_publ_section_title
;
 Absolute configuration of
 (1<i>R</i>,3<i>S</i>,8<i>R</i>,11<i>R</i>)-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-en-11-ol
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1308
_journal_page_last               o1309
_journal_paper_doi               10.1107/S1600536813018497
_journal_volume                  69
_journal_year                    2013
_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>R</i>,3<i>S</i>,8<i>R</i>,11<i>R</i>)-3,7,7,10-Tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-en-11-ol
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.14570(10)
_cell_length_b                   8.2466(2)
_cell_length_c                   27.4454(7)
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.7525
_cell_measurement_theta_min      4.8299
_cell_volume                     1390.96(5)
_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), ORTEP-3 for Windows (Farrugia,
2012) and
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8172
_diffrn_reflns_theta_full        70.89
_diffrn_reflns_theta_max         70.89
_diffrn_reflns_theta_min         5.60
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flattened
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.180
_refine_ls_abs_structure_details 'Flack (1983) 1059 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2653
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.1685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                2539
_reflns_number_total             2653
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5626.cif
_cod_data_source_block           I
_cod_database_code               2238392
_cod_database_fobs_code          2238392