<i>O,O</i>'-Diisopropyl (4-methyl-7-coumarinyloxy)phosphonothioate
Kruszynski, Rafal; Trzesowska, Agata; Majewski, Piotr; Skretowska, Sylwia; Marszalek, Hanna; Acta Crystallographica Section E 61 (2005) o1248–o1250; doi:10.1107/S1600536805010172

data_2205646
_publ_section_title
;
 <i>O,O</i>'-Diisopropyl (4-methyl-7-coumarinyloxy)phosphonothioate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1248
_journal_page_last               o1250
_journal_paper_doi               10.1107/S1600536805010172
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H21 O5 P S'
_chemical_formula_moiety         'C16 H21 O5 P S'
_chemical_formula_sum            'C16 H21 O5 P S'
_chemical_formula_weight         356.36
_chemical_name_systematic
;
O,O'-Diisopropyl (4-methyl-7-cumarinyloxy)phosphonothioate
;
_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   direct
_cell_angle_alpha                90.00
_cell_angle_beta                 102.249(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.0994(7)
_cell_length_b                   9.5999(5)
_cell_length_c                   28.0432(13)
_cell_measurement_reflns_used    7573
_cell_measurement_temperature    291.0(5)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3709.3(3)
_computing_cell_refinement       'CrysAlis RED (Kuma, 2000)'
_computing_data_collection       'CrysAlis CCD (Kuma, 2000)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;XP in SHELXTL/PC (Sheldrick, 1990b) and ORTEP-3 (Version 1.062; Farrugia,
 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      291.0(5)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Kuma KM4-CCD'
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            51730
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        32.7%
_diffrn_standards_interval_time  24
_diffrn_standards_number         57
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0597P)^2^+1.1587P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                5609
_reflns_number_total             6610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6638.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205646
_cod_database_fobs_code          2205646