#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003322.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2003322 loop_ _publ_author_name 'Lynch, V. M.' 'Fairhurst, R. A.' 'Magnus, P.' 'Davis, B. E.' _publ_section_title ; 4,7-Dimethoxybenzo[c]furan ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 780 _journal_page_last 782 _journal_paper_doi 10.1107/S0108270194010152 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C10 H10 O3' _chemical_formula_sum 'C10 H10 O3' _chemical_formula_weight 178.19 _chemical_name_systematic 4,7-Dimethoxybenzo[c]furan _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _cell_angle_alpha 90.0 _cell_angle_beta 102.446(10) _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 22.500(3) _cell_length_b 6.0128(5) _cell_length_c 13.2540(15) _cell_measurement_reflns_used 48 _cell_measurement_temperature 183(1) _cell_measurement_theta_max 12.2 _cell_measurement_theta_min 7.05 _cell_volume 1751.0(3) _computing_cell_refinement 'Siemens P3 data collection software' _computing_data_collection 'Siemens P3 data collection software' _computing_data_reduction 'SHELXTL-Plus (Sheldrick, 1991)' _computing_molecular_graphics 'SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material 'FUER (Larson, 1982)' _computing_structure_refinement 'SHELXTL-Plus (Sheldrick, 1991)' _computing_structure_solution 'SHELXTL-Plus (Sheldrick, 1991)' _diffrn_ambient_temperature 183.0(10) _diffrn_measurement_device 'Nicolet P3' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.015 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 3288 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_min 2.0 _diffrn_standards_decay_% 1.3 _diffrn_standards_interval_count 96 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu 0.09338 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.35 _exptl_crystal_description plate _exptl_crystal_F_000 752 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.21 _refine_diff_density_min -0.14 _refine_ls_extinction_coef 1.4E-7(3) _refine_ls_extinction_method 'SHELXTL-Plus (Sheldrick, 1991)' _refine_ls_goodness_of_fit_obs 1.302 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 159 _refine_ls_number_reflns 1123 _refine_ls_R_factor_all 0.0569 _refine_ls_R_factor_obs 0.0374 _refine_ls_shift/esd_max 0.0002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0004F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0463 _refine_ls_wR_factor_obs 0.0416 _reflns_number_observed 1123 _reflns_number_total 1551 _reflns_observed_criterion refl_observed_if_F_>_4.0_sigma(F) _cod_data_source_file bk1080.cif _cod_data_source_block bk1080a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) + 0.0004F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F) + 0.0004F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2003322 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 C1 .0368(11) .0056(10) .0031(9) .0398(13) -.0034(10) .0377(11) O2 .0407(8) .0125(7) .0047(6) .0419(9) -.0083(7) .0463(9) C3 .0338(11) .0042(10) .0052(9) .0421(13) -.0027(10) .0373(12) C3a .0284(10) -.0010(9) .0097(8) .0314(11) .0021(9) .0334(10) C4 .0275(10) -.0003(8) .0064(8) .0359(11) .0032(9) .0320(11) C5 .0320(10) .0091(10) .0088(9) .0342(11) .0037(10) .0421(12) C6 .0359(10) .0048(10) .0107(9) .0370(12) -.0028(10) .0375(11) C7 .0286(10) -.0018(9) .0079(8) .0363(11) .0022(9) .0319(10) C7a .0270(9) .0006(9) .0102(8) .0312(11) .0011(9) .0356(11) O8 .0345(7) .0073(6) .0029(6) .0425(9) .0006(6) .0340(8) C9 .0437(13) .0116(11) -.0008(10) .0446(14) .0031(11) .0406(12) O10 .0394(8) .0066(7) .0044(6) .0425(9) -.0025(6) .0319(8) C11 .0463(13) -.0008(11) .0080(10) .0427(14) -.0051(10) .0329(11) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type C1 .05476(9) .5093(3) .6501(2) .0388(7) Uani O2 .06756(6) .6140(2) .74341(11) .0436(5) Uani C3 .11443(8) .5031(4) .8055(2) .0381(7) Uani C3a .13193(8) .3298(3) .75272(14) .0306(6) Uani C4 .17692(8) .1589(3) .77885(14) .0318(6) Uani C5 .18243(9) .0076(3) .7063(2) .0360(7) Uani C6 .14350(9) .0118(3) .6042(2) .0364(7) Uani C7 .09950(8) .1668(3) .57733(13) .0321(6) Uani C7a .09283(8) .3335(3) .65118(14) .0308(6) Uani O8 .21022(6) .1694(2) .87854(9) .0377(5) Uani C9 .25369(11) -.0045(4) .9099(2) .0445(8) Uani O10 .05879(6) .1848(2) .48419(9) .0384(5) Uani C11 .05805(11) .0067(4) .4126(2) .0407(8) Uani H3 .1272(9) .557(3) .875(2) .043(6) Uiso H5 .2121(10) -.111(3) .7211(15) .044(6) Uiso H6 .1501(8) -.107(3) .5538(14) .040(5) Uiso H1 .0221(9) .568(3) .597(2) .041(5) Uiso H9A .2320(10) -.158(4) .900(2) .063(7) Uiso H9B .2726(9) .029(3) .985(2) .052(6) Uiso H9C .2860(10) -.001(3) .867(2) .052(6) Uiso H11A .0516(9) -.139(4) .446(2) .046(6) Uiso H11B .0964(10) -.001(3) .390(2) .049(6) Uiso H11C .0237(9) .043(3) .351(2) .048(6) Uiso loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C 'International Tables Vol.IV' .002 .002 H 'International Tables Vol.IV' 0 0 O 'International Tables Vol.IV' .008 .006 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O2 C1 C7a 109.9(2) yes O2 C1 H1 117.8(12) no C7a C1 H1 132.3(12) no C3 O2 C1 107.8(2) yes C3a C3 H3 133.8(12) no C3a C3 O2 109.6(2) yes H3 C3 O2 116.5(12) no C4 C3a C7a 119.7(2) yes C4 C3a C3 133.9(2) yes C7a C3a C3 106.4(2) yes C5 C4 O8 127.0(2) yes C5 C4 C3a 118.7(2) yes O8 C4 C3a 114.2(2) yes C6 C5 H5 117.1(11) no C6 C5 C4 121.7(2) yes H5 C5 C4 121.2(11) no C7 C6 H6 121.2(10) no C7 C6 C5 121.4(2) yes H6 C6 C5 117.4(10) no C7a C7 O10 114.3(2) yes C7a C7 C6 118.8(2) yes O10 C7 C6 126.9(2) yes C1 C7a C3a 106.2(2) yes C1 C7a C7 134.1(2) yes C3a C7a C7 119.7(2) yes C9 O8 C4 116.3(2) yes H9A C9 H9B 113(2) no H9A C9 H9C 109(2) no H9A C9 O8 109.9(12) no H9B C9 H9C 110(2) no H9B C9 O8 104.7(12) no H9C C9 O8 110.4(12) no C11 O10 C7 116.59(15) yes H11A C11 H11B 109(2) no H11A C11 H11C 112(2) no H11A C11 O10 109.8(13) no H11B C11 H11C 110(2) no H11B C11 O10 111.0(12) no H11C C11 O10 105.5(12) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O2 C1 1.362(3) yes C7a C1 1.358(3) yes H1 C1 .97(2) no C3 O2 1.364(2) yes C3a C3 1.360(3) yes H3 C3 .96(2) no C4 C3a 1.432(3) yes C7a C3a 1.441(2) yes C5 C4 1.349(3) yes O8 C4 1.373(2) yes C6 C5 1.445(3) yes H5 C5 .97(2) no C7 C6 1.350(3) yes H6 C6 1.01(2) no C7a C7 1.431(3) yes O10 C7 1.374(2) yes C9 O8 1.431(3) yes H9A C9 1.04(2) no H9B C9 1.01(2) no H9C C9 1.01(2) no C11 O10 1.428(3) yes H11A C11 1.01(2) no H11B C11 .98(2) no H11C C11 1.02(2) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 11355821