Ethyl (2,3-dihydro-1<i>H</i>,1'<i>H</i>-2,3'-biindol-1-yl)glyoxylate
Christian Peifer; Dimitri Ott; Schollmeyer, Dieter; Stefan Laufer; Acta Crystallographica Section E 63 (2007) o1415–o1417; doi:10.1107/S1600536807007660

data_2212504
_publ_section_title
;
 Ethyl (2,3-dihydro-1<i>H</i>,1'<i>H</i>-2,3'-biindol-1-yl)glyoxylate
;
_journal_coeditor_code           CF2089
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1415
_journal_page_last               o1417
_journal_paper_doi               10.1107/S1600536807007660
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H18 N2 O3'
_chemical_formula_moiety         'C20 H18 N2 O3'
_chemical_formula_sum            'C20 H18 N2 O3'
_chemical_formula_weight         334.37
_chemical_melting_point          168.2
_chemical_name_common
'Ethyl 2,3-dihydro-1H,1'H-2,3'-biindol-1-yl(oxo)acetate'
_chemical_name_systematic
;
Ethyl (2,3-dihydro-1H,1'H-2,3'-biindol-1-yl)glyoxylate
;
_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           SHELXL97
_cell_angle_alpha                96.11(2)
_cell_angle_beta                 96.49(3)
_cell_angle_gamma                106.13(2)
_cell_formula_units_Z            2
_cell_length_a                   8.441(3)
_cell_length_b                   9.596(3)
_cell_length_c                   10.925(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      65
_cell_volume                     835.8(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3396
_diffrn_reflns_theta_full        69.82
_diffrn_reflns_theta_max         69.82
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.319
_refine_ls_extinction_coef       0.036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0499
_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^)+(0.093P)^2^+0.3021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1459
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                3075
_reflns_number_total             3163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2089.cif
_cod_data_source_block           V
_cod_original_cell_volume        835.8(4)
_cod_database_code               2212504
_cod_database_fobs_code          2212504