(<i>Z</i>)-Methyl 4-({3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-1<i>H</i>-indol-1-yl}methyl)benzoate
Penthala, Narsimha Reddy; Reddy, Thirupathi Reddy Yerram; Parkin, Sean; Crooks, Peter A.; Acta Crystallographica Section E 65 (2009) o62–o63; doi:10.1107/S1600536808041020

data_2220484
_publ_section_title
;(<i>Z</i>)-Methyl
 4-({3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-1<i>H</i>-indol-1-yl}methyl)benzoate
;
_journal_coeditor_code           FJ2166
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o62
_journal_page_last               o63
_journal_paper_doi               10.1107/S1600536808041020
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H17 N3 O4'
_chemical_formula_moiety         'C21 H17 N3 O4'
_chemical_formula_sum            'C21 H17 N3 O4'
_chemical_formula_weight         375.38
_chemical_name_systematic
;
(<i>Z</i>)-Methyl 4-({3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-1<i>H</i>-
indol-1-yl}methyl)benzoate
;
_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                91.9853(9)
_cell_angle_beta                 96.2291(9)
_cell_angle_gamma                104.4242(9)
_cell_formula_units_Z            2
_cell_length_a                   7.63900(10)
_cell_length_b                   8.00130(10)
_cell_length_c                   15.0405(3)
_cell_measurement_reflns_used    3966
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     883.25(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and local procedures
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19513
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.340
_refine_ls_extinction_coef       0.090(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0697P)^2^+0.3949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                3595
_reflns_number_total             3997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2166.cif
_cod_data_source_block           I
_cod_database_code               2220484
_cod_database_fobs_code          2220484