A facile access to cis-dihydrofurobenzofuran from 2-(2,5-dihydro-furan-2-yl)-phenol
Hu, Xiao-Hui; Pu, Xiao-Qiu; Liu, Rui; Cui, Chun-Xiao; Yang, Jun; Yang, Xian-Jin; RSC Advances 6 (2016) 58613–; doi:10.1039/C6RA06840E

data_7236214
_publ_section_title
;
 A facile access to cis-dihydrofurobenzofuran from
 2-(2,5-dihydro-furan-2-yl)-phenol
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              58613
_journal_paper_doi               10.1039/C6RA06840E
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C6.5 H6.5 N6.5 O6.5'
_chemical_formula_weight         279.68
_chemical_name_systematic
7-Nitro-3-phenyl-3a,8b-dihydrofuro[3,2-b]benzofuran
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2016-01-16 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                76.2550(10)
_cell_angle_beta                 64.1090(10)
_cell_angle_gamma                88.5710(10)
_cell_formula_units_Z            4
_cell_length_a                   10.6863(5)
_cell_length_b                   11.6232(6)
_cell_length_c                   11.9288(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1289.50(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15110
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9671
_exptl_absorpt_correction_T_min  0.9476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0674P)^2^+0.2839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                3384
_reflns_number_total             4517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra06840e2.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C6.50 H6.50 N6.50 O6.50'
_cod_database_code               7236214