1,4-Methano-11a-methyl-4,4a,11,11a-tetrahydro-1<i>H</i>-benzo[<i>b</i>]fluoren-11-one
Anwar Usman; Ibrahim Abdul Razak; Suchada Chantrapromma; Sujit K. Ghorai; Dipakranjan Mal; Hoong-Kun Fun; Gur Dayal Nigam; Acta Crystallographica Section C 57 (2001) 1118–1119; doi:10.1107/S0108270101010976

data_2012229
_publ_section_title
1,4-Methano-11a-methyl-4,4a,11,11a-tetrahydro-1<i>H</i>-benzo[<i>b</i>]fluoren-11-one
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1118
_journal_page_last               1119
_journal_paper_doi               10.1107/S0108270101010976
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C19 H16 O'
_chemical_formula_moiety         'C19 H16 O'
_chemical_formula_sum            'C19 H16 O'
_chemical_formula_weight         260.32
_chemical_name_systematic
;
1,4-Methano-11a-methyl-2,3,4,4a,11,11a-hexahydro-1H-benzo[b]fluoren-11-one
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.6650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.23030(10)
_cell_length_b                   20.5610(3)
_cell_length_c                   10.7476(2)
_cell_measurement_reflns_used    7052
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.91
_cell_volume                     1367.48(4)
_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  .0658
_diffrn_reflns_av_sigmaI/netI    .0667
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9941
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .36
_refine_diff_density_max         .248
_refine_diff_density_min         -.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         3470
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .986
_refine_ls_R_factor_all          .0659
_refine_ls_R_factor_gt           .0516
_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^)+(0.074P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1310
_reflns_number_gt                2677
_reflns_number_total             3470
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1493.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2012229
_cod_database_fobs_code          2012229