7-[2-(3-Furyl)ethyl]-7,8-dimethyl-3,5,6,6a,7,8,9,10-octahydro-1<i>H</i>-naphtho[1,8a-<i>c</i>]furan-3-one
Mohammad, Akhtar; Shah, Muhammad Raza; Anis, Itrat; McKee, Vickie; Frese, Josef W. A.; Acta Crystallographica Section E 66 (2010) o2529–; doi:10.1107/S1600536810035373

data_2227919
_publ_section_title
;
 7-[2-(3-Furyl)ethyl]-7,8-dimethyl-3,5,6,6a,7,8,9,10-octahydro-1<i>H</i>-naphtho[1,8a-<i>c</i>]furan-3-one
;
_journal_coeditor_code           PV2325
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2529
_journal_paper_doi               10.1107/S1600536810035373
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H26 O3'
_chemical_formula_moiety         'C20 H26 O3'
_chemical_formula_sum            'C20 H26 O3'
_chemical_formula_weight         314.41
_chemical_name_systematic
;
7-[2-(3-Furyl)ethyl]-7,8-dimethyl-3,5,6,6a,7,8,9,10-octahydro-1<i>H</i>-
naphtho[1,8a-<i>c</i>]furan-3-one
;
_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                   9.1343(8)
_cell_length_b                   11.8752(10)
_cell_length_c                   15.5255(13)
_cell_measurement_reflns_used    4592
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.62
_cell_volume                     1684.1(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'APEX2 (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement
;SHELXL97 (Sheldrick, 20088<i>b</i>) and
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_solution
;SHELXS97 (Sheldrick, 20088<i>b</i>) and <i>OLEX2</i>
(Dolomanov <i>et al.</i>, 2009)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17210
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.1493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2124
_reflns_number_total             2378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2325.cif
_cod_data_source_block           I
_cod_database_code               2227919
_cod_database_fobs_code          2227919