Crystal structure of dimethyl 3,3'-[(3-fluorophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate)
Lu, Xin-Hua; Sun, Hong-Shun; Hu, Jin; Acta Crystallographica Section E 70 (2014) 593–595; doi:10.1107/S1600536814025756

data_2240263
_publ_section_title
;
 Crystal structure of dimethyl
 3,3'-[(3-fluorophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate)
;
_journal_coeditor_code           XU5830
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              593
_journal_page_last               595
_journal_paper_doi               10.1107/S1600536814025756
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C27 H21 F N2 O4'
_chemical_formula_moiety         'C27 H21 F N2 O4'
_chemical_formula_sum            'C27 H21 F N2 O4'
_chemical_formula_weight         456.46
_chemical_name_systematic
;
Dimethyl 3,3'-[(3-fluorophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate)
;
_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                89.86(3)
_cell_angle_beta                 83.10(3)
_cell_angle_gamma                65.45(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6980(19)
_cell_length_b                   10.119(2)
_cell_length_c                   12.875(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1139.4(5)
_computing_cell_refinement
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4453
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.9719
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4183
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                2587
_reflns_number_total             4183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5830sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1139.4(4)
_cod_database_code               2240263
_cod_database_fobs_code          2240263