Synthesis and photochromic properties of benzofuran–phenanthrene and benzofuran–pyrene hybrids
Prakash Rao, H. Surya; Vijjapu, Satish; RSC Adv. 4 (2014) 25747–; doi:10.1039/C4RA02435D

data_7235642
_publ_section_title
;
 Synthesis and photochromic properties of benzofuran--phenanthrene and
 benzofuran--pyrene hybrids
;
_journal_issue                   49
_journal_name_full               'RSC Adv.'
_journal_page_first              25747
_journal_paper_doi               10.1039/C4RA02435D
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C26 H19 N O5'
_chemical_formula_sum            'C26 H19 N O5'
_chemical_formula_weight         425.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4715)
;
_cell_angle_alpha                109.182(6)
_cell_angle_beta                 97.305(5)
_cell_angle_gamma                99.853(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6817(5)
_cell_length_b                   10.0211(6)
_cell_length_c                   12.9825(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1030.43(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.865
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.865
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11732
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.136
_diffrn_reflns_theta_min         4.129
_exptl_absorpt_coefficient_mu    0.096
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0676P)^2^+0.1878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3271
_reflns_number_total             4804
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra02435d2.cif
_cod_data_source_block           13
_cod_database_code               7235642
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C20(H20), C3(H3), C23(H23), C8(H8), C22(H22), C9(H9),
 C19(H19), C10(H10), C1(H1A), C25(H25), C2(H2)
2.d X=CH2 refined with riding coordinates:
 C26(H26A,H26B)
;
_shelx_res_checksum              54314
_shelx_hkl_checksum              31614