[2-(4-Chlorophenyl)-5-phenyloxolan-3-yl](cyclopentenyl)methanone
Lee, Jae Kyun; Chavre, Satish N.; Cho, Yong Seo; Lee, Yeonhee; Cha, Joo Hwan; Acta Crystallographica Section E 68 (2012) o45–; doi:10.1107/S1600536811051993

data_2233156
_publ_section_title
;
 [2-(4-Chlorophenyl)-5-phenyloxolan-3-yl](cyclopentenyl)methanone
;
_journal_coeditor_code           GO2037
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o45
_journal_paper_doi               10.1107/S1600536811051993
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H21 Cl O2'
_chemical_formula_moiety         'C22 H21 Cl O2'
_chemical_formula_sum            'C22 H21 Cl O2'
_chemical_formula_weight         352.86
_chemical_name_systematic
;
[2-(4-Chlorophenyl)-5-phenyloxolan-3-yl](cyclopentenyl)methanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.442(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.7575(6)
_cell_length_b                   11.3547(12)
_cell_length_c                   28.554(3)
_cell_measurement_reflns_used    12997
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      3.11
_cell_volume                     1861.1(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    '<i>Il Milione</i> (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18544
_diffrn_reflns_theta_full        68.17
_diffrn_reflns_theta_max         68.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3363
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.1808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                2012
_reflns_number_total             3363
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            go2037.cif
_cod_data_source_block           I
_cod_original_cell_volume        1861.1(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233156
_cod_database_fobs_code          2233156