Ethyl (6a<i>RS</i>,8<i>RS</i>,12b<i>RS</i>)-6-oxo-8-phenyl-6a,7,8,12b-tetrahydro-6<i>H</i>-benzo[<i>b</i>]naphtho[1,2-<i>d</i>]pyran-6a-carboxylate
Usman, Anwar; Razak, Ibrahim Abdul; Fun, Hoong-Kun; Chantrapromma, Suchada; Zhao, Bao-Guo; Xu, Jian-Hua; Acta Crystallographica Section C 58 (2002) o57–o58; doi:10.1107/S0108270101017164

data_2012522
_publ_section_title
;Ethyl
 (6a<i>RS</i>,8<i>RS</i>,12b<i>RS</i>)-6-oxo-8-phenyl-6a,7,8,12b-tetrahydro-6<i>H</i>-benzo[<i>b</i>]naphtho[1,2-<i>d</i>]pyran-6a-carboxylate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o57
_journal_page_last               o58
_journal_paper_doi               10.1107/S0108270101017164
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C26 H22 O4'
_chemical_formula_moiety         'C26 H22 O4'
_chemical_formula_sum            'C26 H22 O4'
_chemical_formula_weight         398.44
_chemical_melting_point          435
_chemical_name_systematic
;
Ethyl (6aRS,8RS,12bRS)-6-oxo-8-phenyl-6a,7,8,12b-tetrahydro-6H-benzo[b]-
naphtho[1,2-d]pyran-6a-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.8480(10)
_cell_angle_beta                 99.0910(10)
_cell_angle_gamma                119.0640(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5692(2)
_cell_length_b                   10.6982(2)
_cell_length_c                   10.76870(10)
_cell_measurement_reflns_used    4216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.95
_cell_volume                     1032.43(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .979
_diffrn_measured_fraction_theta_max .979
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0837
_diffrn_reflns_av_sigmaI/netI    .1486
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6894
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .086
_exptl_absorpt_correction_T_max  .9881
_exptl_absorpt_correction_T_min  .9698
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             420
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .14
_refine_diff_density_max         .569
_refine_diff_density_min         -.593
_refine_ls_extinction_coef       .226(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .874
_refine_ls_R_factor_all          .1117
_refine_ls_R_factor_gt           .0746
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0916P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1751
_refine_ls_wR_factor_ref         .2087
_reflns_number_gt                2402
_reflns_number_total             4425
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1509.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '435K' was changed to '435' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '435K' was changed to '435' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2012522
_cod_database_fobs_code          2012522