3-(2-Chlorophenoxy)-1,5-dihydroxy-2,4,3-benzodioxaphosphepine 3-oxide
J. Radha Krishna; Krishnaiah, M.; Stephen Babu,M.F.; Suresh Reddy, C.; Vedavati G. Puranik.; Acta Crystallographica Section E 62 (2006) o249–o250; doi:10.1107/S1600536805041371

data_2207865
_publ_section_title
;
 3-(2-Chlorophenoxy)-1,5-dihydroxy-2,4,3-benzodioxaphosphepine 3-oxide
;
_journal_coeditor_code           RZ6149
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o249
_journal_page_last               o250
_journal_paper_doi               10.1107/S1600536805041371
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H12 Cl O4 P'
_chemical_formula_moiety         'C14 H12 Cl O4 P'
_chemical_formula_sum            'C14 H12 Cl O4 P'
_chemical_formula_weight         310.66
_chemical_name_systematic
;
3-(2-Chlorophenoxy)-1,5-dihydroxy-2,4,3-benzodioxaphosphepine 3-oxide
;
_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                 118.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.585(2)
_cell_length_b                   8.7190(10)
_cell_length_c                   13.106(2)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.89
_cell_volume                     1368.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ZORTEPII (Zsolnai, 1997)'
_computing_publication_material
;
enCIFer (CCDC, 2003) and PARST (Nardelli, 1995)'
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Siemens SMART CCD area-detector
;
_diffrn_measurement_method       \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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6682
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.242
_refine_ls_extinction_coef       0.046(3)
_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   1.314
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0335P)^2^+0.766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                2236
_reflns_number_total             2410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6149.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207865
_cod_database_fobs_code          2207865