Unusual solid-state luminescent push-pull indolones: a general one-pot three-component approach.
D'Souza, Daniel M; Muschelknautz, Christian; Rominger, Frank; Müller, Thomas J J; Organic letters 12 (2010) 3364–3367; doi:10.1021/ol101165m

data_1503064
_publ_section_title
;
 Unusual solid-state luminescent push-pull indolones: a general one-pot
 three-component approach.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3364
_journal_page_last               3367
_journal_paper_doi               10.1021/ol101165m
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C29 H27.33 Cl2.67 N2 O2'
_chemical_formula_weight         530.33
_chemical_name_common            'in manuscript 8a'
_chemical_name_systematic
; 
 3-[(E)-3-(4-Methoxyphenyl)-1-phenyl-3-pyrroliden-1-yl-prop-2-en-(E)-yliden]-1,3-dihydroindol-2-one 
;
_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                92.632(2)
_cell_angle_beta                 108.562(2)
_cell_angle_gamma                103.893(2)
_cell_formula_units_Z            2
_cell_length_a                   9.706(1)
_cell_length_b                   11.437(1)
_cell_length_c                   12.864(1)
_cell_measurement_reflns_used    2607
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.30
_cell_volume                     1302.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9638
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9727
_exptl_absorpt_correction_T_min  0.8911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat stick'
_exptl_crystal_F_000             553
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0832P)^2^+0.9152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                3043
_reflns_number_total             3977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol101165m_si_002.cif
_cod_data_source_block           dds40
_cod_original_cell_volume        1302.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1503064