Diethyl [4-(1,3-benzothiazol-2-yl)benzyl]phosphonate
Peng, Rong; Li, Huisheng; Acta Crystallographica Section E 66 (2010) o3236–; doi:10.1107/S1600536810047045

data_2228269
_publ_section_title
;
 Diethyl [4-(1,3-benzothiazol-2-yl)benzyl]phosphonate
;
_journal_coeditor_code           CV2793
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3236
_journal_paper_doi               10.1107/S1600536810047045
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H20 N O3 P S'
_chemical_formula_moiety         'C18 H20 N O3 P S'
_chemical_formula_sum            'C18 H20 N O3 P S'
_chemical_formula_weight         361.38
_chemical_name_systematic
;
Diethyl [4-(1,3-benzothiazol-2-yl)benzyl]phosphonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.943(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0441(19)
_cell_length_b                   8.0927(14)
_cell_length_c                   20.933(4)
_cell_measurement_reflns_used    1606
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.79
_cell_measurement_theta_min      2.57
_cell_volume                     1864.0(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.1043
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11571
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.9804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3641
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                2005
_reflns_number_total             3641
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2793.cif
_cod_data_source_block           I
_cod_original_cell_volume        1863.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228269
_cod_database_fobs_code          2228269