<i>trans</i>-2-(Dimethoxyphosphinoyl)-1-phenyl-1-(1,1,3,3-tetramethyl-2,3-dihydro-1<i>H</i>-isoindol-2-yloxy)ethene
I. Darren Grice; Ian D. Jenkins; W. Ken Busfield; Karl A. Byriel; Colin H. L. Kennard; Acta Crystallographica Section E 60 (2004) o2386–o2387; doi:10.1107/S1600536804029447

data_2204700
_publ_section_title
<i>trans</i>-2-(Dimethoxyphosphinoyl)-1-phenyl-1-(1,1,3,3-tetramethyl-2,3-dihydro-1<i>H</i>-isoindol-2-yloxy)ethene
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2386
_journal_page_last               o2387
_journal_paper_doi               10.1107/S1600536804029447
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C22 H28 N O4 P'
_chemical_formula_sum            'C22 H28 N O4 P'
_chemical_formula_weight         401.42
_chemical_name_common
;
trans-1-(1,1,3,3-tetramethyl-2,3-dihydro-1H-isoindol-2-yloxy)
2-dimethoxy-phosphinoyl-1-phenylethene
;
_chemical_name_systematic
;
trans-1-(1,1,3,3-tetramethyl-2,3-dihydro-1H-isoindol-2-yloxy)
-2-dimethoxy-phosphinoyl-1-phenylethene
;
_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                 90.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.490(4)
_cell_length_b                   13.971(2)
_cell_length_c                   18.552(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      10.00
_cell_volume                     2200.5(14)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Frenz & Enraf-Nonius, 1985)'
_computing_data_reduction        'WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'PLATON98 (Spek, 1998)'
_computing_publication_material  SHELXL97
_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       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       w--2\q
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4131
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.9737
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.368
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.368
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0569
_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^)+(0.1000P)^2^+0.0000P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                2480
_reflns_number_total             3853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6099.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21 /c'
_cod_database_code               2204700
_cod_database_fobs_code          2204700