Crystal structure of dimethyl 3,3'-[(3-nitrophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate) ethanol monosolvate
Sun, Hong-Shun; Li, Yu-Long; Jiang, Hong; Xu, Ning; Xu, Hong; Acta Crystallographica Section E 70 (2014) 370–372; doi:10.1107/S1600536814022296

data_2240110
_publ_section_title
;
 Crystal structure of dimethyl
 3,3'-[(3-nitrophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate)
 ethanol monosolvate
;
_journal_coeditor_code           XU5823
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              370
_journal_page_last               372
_journal_paper_doi               10.1107/S1600536814022296
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C27 H21 N3 O6, C2 H6 O'
_chemical_formula_moiety         'C27 H21 N3 O6, C2 H6 O'
_chemical_formula_sum            'C29 H27 N3 O7'
_chemical_formula_weight         529.54
_chemical_name_systematic
;
3,3'-[(3-Nitrophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate)
ethanol monosolvate
;
_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                114.09(3)
_cell_angle_beta                 106.68(3)
_cell_angle_gamma                99.20(3)
_cell_formula_units_Z            2
_cell_length_a                   11.074(2)
_cell_length_b                   11.585(2)
_cell_length_c                   12.898(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1372.5(8)
_computing_cell_refinement
;
CAD4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD4 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5313
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+0.4188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                3254
_reflns_number_total             5032
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5823sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1372.5(5)
_cod_database_code               2240110
_cod_database_fobs_code          2240110