<i>rac</i>-2-[(2-Chlorophenyl)(4-chlorophenyl)methyl]-1,3-dioxolane
Maluf, Daniela F.; dos Santos, Sailer S.; Gatto, Claudia C.; Oliveira, Brás H. de; Acta Crystallographica Section E 68 (2012) o2008–o2009; doi:10.1107/S1600536812023781

data_2235386
_publ_section_title
;
 <i>rac</i>-2-[(2-Chlorophenyl)(4-chlorophenyl)methyl]-1,3-dioxolane
;
_journal_coeditor_code           BX2412
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2008
_journal_page_last               o2009
_journal_paper_doi               10.1107/S1600536812023781
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H14 Cl2 O2'
_chemical_formula_moiety         'C16 H14 Cl2 O2'
_chemical_formula_sum            'C16 H14 Cl2 O2'
_chemical_formula_weight         309.17
_chemical_name_systematic
;
<i>rac</i>-2-[(2-Chlorophenyl)(4-chlorophenyl)methyl]-1,3-dioxolane
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                63.3570(10)
_cell_angle_beta                 84.0210(10)
_cell_angle_gamma                71.1940(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5728(2)
_cell_length_b                   10.2268(2)
_cell_length_c                   11.2858(2)
_cell_measurement_reflns_used    4556
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      57.42
_cell_measurement_theta_min      4.233
_cell_volume                     738.68(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'phi & omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24953
_diffrn_reflns_theta_full        30.66
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.1712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                3654
_reflns_number_total             4556
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bx2412.cif
_cod_data_source_block           I
_cod_database_code               2235386
_cod_database_fobs_code          2235386