Synthesis, structure and properties of ethyl naphth[2,3-f]isoindole-1-carboxylate
Seike, Aya; Yamagami, Kaoru; Kakitani, Yoshimasa; Kuwajima, Miki; Uoyama, Hiroki; Nagaoka, Shin-ichi; Nakae, Takahiro; Mori, Shigeki; Okujima, Tetsuo; Uno, Hidemitsu; RSC Advances 3 (2013) 3006–; doi:10.1039/c2ra22870j

data_7238809
_publ_section_title
;
 Synthesis, structure and properties of ethyl
 naphth[2,3-f]isoindole-1-carboxylate
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              3006
_journal_paper_doi               10.1039/c2ra22870j
_journal_volume                  3
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C38 H26 N2 O4'
_chemical_formula_sum            'C38 H26 N2 O4'
_chemical_formula_weight         574.63
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.240(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   3.86191(15)
_cell_length_b                   21.4583(9)
_cell_length_c                   16.3912(7)
_cell_measurement_reflns_used    8786
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.40
_cell_volume                     1356.17(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15809
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600.00
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4904
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1657P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2327
_reflns_number_gt                3931
_reflns_number_total             4905
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ra22870j.txt
_cod_data_source_block           20120128_2
_cod_database_code               7238809