Dimethyl [1-(1-allyl-5-iodo-1<i>H</i>-indol-3-yl)-3-hydroxypropyl]phosphonate
Guo, Ying-Cen; Wang, Xu-Fan; Ding, Yu; Acta Crystallographica Section E 64 (2008) o384–o384; doi:10.1107/S1600536807068171

data_2217390
_publ_section_title
;
 Dimethyl
 [1-(1-allyl-5-iodo-1<i>H</i>-indol-3-yl)-3-hydroxypropyl]phosphonate
;
_journal_coeditor_code           AT2520
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o384
_journal_page_last               o384
_journal_paper_doi               10.1107/S1600536807068171
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H21 I N O4 P'
_chemical_formula_moiety         'C16 H21 I N O4 P'
_chemical_formula_sum            'C16 H21 I N O4 P'
_chemical_formula_weight         449.21
_chemical_name_systematic
;
Dimethyl [1-(1-allyl-5-iodo-1<i>H</i>-indol-3-yl)-3-hydroxypropyl]phosphonate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9983(4)
_cell_length_b                   10.1295(6)
_cell_length_c                   22.3722(12)
_cell_measurement_reflns_used    5073
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.21
_cell_volume                     1812.57(17)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10836
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  0.8348
_exptl_absorpt_correction_T_min  0.7058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.304
_refine_ls_abs_structure_details 'Flack (1983), 1503 Freidel pairs'
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0573P)^2^+0.6855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                3314
_reflns_number_total             3564
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            at2520.cif
_cod_data_source_block           I
_cod_database_code               2217390
_cod_database_fobs_code          2217390