Crystal structure of (1<i>R</i>,3<i>S</i>,8<i>R</i>,11<i>R</i>)-11-acetyl-3,7,7-trimethyl-10-oxatricyclo[6.4.0.0^1,3^]dodecan-9-one
Bismoussa, Abdoullah; Ait Itto, My Youssef; Daran, Jean-Claude; Auhmani, Abdelwahed; Auhmani, Aziz; Acta Crystallographica Section E 71 (2015) o1013–o1014; doi:10.1107/S2056989015022847

data_2241401
_publ_section_title
;
 Crystal structure of
 (1<i>R</i>,3<i>S</i>,8<i>R</i>,11<i>R</i>)-11-acetyl-3,7,7-trimethyl-10-oxatricyclo[6.4.0.0^1,3^]dodecan-9-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1013
_journal_page_last               o1014
_journal_paper_doi               10.1107/S2056989015022847
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H24 O3'
_chemical_formula_moiety         'C16 H24 O3'
_chemical_formula_sum            'C16 H24 O3'
_chemical_formula_weight         264.35
_chemical_name_systematic
(1<i>R</i>,3<i>S</i>,8<i>R</i>,11<i>R</i>)-11-Acetyl-3,7,7-trimethyl-10-oxatricyclo[6.4.0.0^1,3^]dodecan-9-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 98.654(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4443(6)
_cell_length_b                   8.4437(7)
_cell_length_c                   13.7083(12)
_cell_measurement_reflns_used    2697
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.3540
_cell_measurement_theta_min      3.9970
_cell_volume                     737.43(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_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 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7878
_diffrn_reflns_theta_full        26.365
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         3.006
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       box
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.336
_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     177
_refine_ls_number_reflns         7878
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0238P)^2^+0.9242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                7173
_reflns_number_total             7878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5880sup1.cif
_cod_data_source_block           I
_cod_database_code               2241401
_cod_database_fobs_code          2241401
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              79474
_shelx_res_checksum              47944
_shelxl_version_number           2014/6