9-Benzylidene-2,7-dichloro-4-oxiranyl-9<i>H</i>-fluorene
Guo-Wu Rao; Zhi-Yan Hu; Ren-Hua Zheng; Ji-Zhong Yan; Acta Crystallographica Section E 63 (2007) o4786–o4786; doi:10.1107/S1600536807057704

data_2216419
_publ_section_title
;
 9-Benzylidene-2,7-dichloro-4-oxiranyl-9<i>H</i>-fluorene
;
_journal_coeditor_code           DN2271
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4786
_journal_page_last               o4786
_journal_paper_doi               10.1107/S1600536807057704
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H14 Cl2 O'
_chemical_formula_moiety         'C22 H14 Cl2 O'
_chemical_formula_sum            'C22 H14 Cl2 O'
_chemical_formula_weight         365.23
_chemical_name_systematic
;
9-Benzylidene-2,7-dichloro-4-oxiranyl-9<i>H</i>-fluorene
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 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                 94.651(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.4860(15)
_cell_length_b                   20.379(7)
_cell_length_c                   9.497(3)
_cell_measurement_reflns_used    994
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.844
_cell_measurement_theta_min      2.372
_cell_volume                     865.4(5)
_computing_cell_refinement       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4306
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.272
_refine_ls_abs_structure_details
'Flack parameter (Flack, 1983) using 700 Friedel pairs'
_refine_ls_abs_structure_Flack   0.35(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2638
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0919P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                2124
_reflns_number_total             2638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2271.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2216419
_cod_database_fobs_code          2216419