3-(4-Chlorophenyl)-4-(O,O'-diethylphosphono)-2-phenylisoxazolidine
Ye, Yong; Liu, Lun-Zu; Zhao, Yu-Fen; Acta Crystallographica, Section E 60 (2004) o1329–o1330; doi:10.1107/S1600536804016599

data_2204097
_publ_section_title
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3-(4-Chlorophenyl)-4-(O,O'-diethylphosphono)-2-phenylisoxazolidine
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1329
_journal_page_last               o1330
_journal_paper_doi               10.1107/S1600536804016599
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C19 H23 Cl N O4 P'
_chemical_formula_moiety         'C19 H23 Cl N O4 P'
_chemical_formula_sum            'C19 H23 Cl N O4 P'
_chemical_formula_weight         395.80
_chemical_name_systematic
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3-(4-Chlorophenyl)-4-(O,O'-diethylphosphono)-2-phenylisoxazolidine
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.900(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.02(2)
_cell_length_b                   10.563(9)
_cell_length_c                   16.410(14)
_cell_measurement_reflns_used    684
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.29
_cell_measurement_theta_min      3.17
_cell_volume                     4089(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9919
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.312
_refine_ls_extinction_coef       0.0025(5)
_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   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.0698
_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^)+(0.091P)^2^+2.6884P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.2112
_reflns_number_gt                1569
_reflns_number_total             3598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6248.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204097