Diethyl [(3-cyano-1-phenylsulfonyl-1<i>H</i>-indol-2-yl)methyl]phosphonate
Karthikeyan, S.; Sethusankar, K.; Rajeshwaran, Ganesan Gobi; Mohanakrishnan, Arasambattu K.; Velmurugan, D.; Acta Crystallographica Section E 67 (2011) o818–o819; doi:10.1107/S1600536811008038

data_2229801
_publ_section_title
;
 Diethyl
 [(3-cyano-1-phenylsulfonyl-1<i>H</i>-indol-2-yl)methyl]phosphonate
;
_journal_coeditor_code           PV2393
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o818
_journal_page_last               o819
_journal_paper_doi               10.1107/S1600536811008038
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H21 N2 O5 P S'
_chemical_formula_moiety         'C20 H21 N2 O5 P S'
_chemical_formula_sum            'C20 H21 N2 O5 P S'
_chemical_formula_weight         432.42
_chemical_name_systematic
;
Diethyl [(3-cyano-1-phenylsulfonyl-1<i>H</i>-indol-2-yl)methyl]phosphonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.569(5)
_cell_angle_beta                 72.950(5)
_cell_angle_gamma                72.204(5)
_cell_formula_units_Z            2
_cell_length_a                   9.198(5)
_cell_length_b                   11.229(5)
_cell_length_c                   11.992(5)
_cell_measurement_reflns_used    5172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      0.997
_cell_volume                     1053.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19331
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5172
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0647P)^2^+0.2952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                4201
_reflns_number_total             5172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2393.cif
_cod_data_source_block           I
_cod_database_code               2229801
_cod_database_fobs_code          2229801