1,2-Dihydrocedrelone
S. Soundarya Devi; S. S. Rajan; R. Mohan Kumar; S. Narasimhan; Acta Crystallographica Section E 63 (2007) o3963–o3963; doi:10.1107/S1600536807042535

data_2215690
_publ_section_title
;
 1,2-Dihydrocedrelone
;
_journal_coeditor_code           WN2196
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3963
_journal_page_last               o3963
_journal_paper_doi               10.1107/S1600536807042535
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H32 O5'
_chemical_formula_moiety         'C26 H32 O5'
_chemical_formula_sum            'C26 H32 O5'
_chemical_formula_weight         424.52
_chemical_name_common            '1,2 dihydrocedrelone'
_chemical_name_systematic
;
7-furan-3-yl-6-hydroxy-4,4,8,10,13-pentamethyl-1,8,9,10,11,12,13,15,16,17-
decahydro-2H,4H-20-oxacyclopropa[14,15]cyclopenta[<i>a</i>]phenanthrene-
3,7-dione
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.330(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.302(4)
_cell_length_b                   10.150(2)
_cell_length_c                   13.560(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     1137.7(7)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXL97 and PARST97 (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2591
_diffrn_reflns_theta_full        67.45
_diffrn_reflns_theta_max         67.45
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.336
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2161
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.797
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0617
_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^)+(0.199P)^2^+0.4014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                1974
_reflns_number_total             2161
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2196.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2215690
_cod_database_fobs_code          2215690