#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003322.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003322
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	780
_journal_page_last    	782
_publ_section_title
;
4,7-Dimethoxybenzo[c]furan
;
_chemical_formula_moiety    	'C10 H10 O3'
_chemical_formula_sum    	'C10 H10 O3'
_chemical_formula_weight    	178.19
_cell_length_a    	22.500(3)
_cell_length_b    	6.0128(5)
_cell_length_c    	13.2540(15)
_cell_angle_alpha    	90.0
_cell_angle_beta    	102.446(10)
_cell_angle_gamma    	90.0
_cell_volume    	1751.0(3)
_cell_formula_units_z    	8
_exptl_crystal_density_diffrn    	1.35
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	MoK\a
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	48
_cell_measurement_theta_min    	7.05
_cell_measurement_theta_max    	12.2
_exptl_absorpt_coefficient_mu    	0.09338
_cell_measurement_temperature    	183(1)
_exptl_crystal_description    	plate
_exptl_crystal_size_max    	0.5
_exptl_crystal_size_mid    	0.3
_exptl_crystal_size_min    	0.1
_exptl_crystal_colour    	colorless
_diffrn_measurement_device    	'Nicolet P3'
_diffrn_measurement_method    	\w
_exptl_absorpt_correction_type    	none
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	3288
_reflns_number_total    	1551
_reflns_number_observed    	1123
_reflns_observed_criterion    	refl_observed_if_F_>_4.0_sigma(F)
_diffrn_reflns_av_R_equivalents    	0.015
_diffrn_reflns_theta_max    	25.0
_diffrn_reflns_limit_h_min    	-27
_diffrn_reflns_limit_h_max    	27
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	7
_diffrn_reflns_limit_l_min    	-16
_diffrn_reflns_limit_l_max    	16
_diffrn_standards_number    	4
_diffrn_standards_interval_count    	96
_diffrn_standards_decay_%    	1.3
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0374
_refine_ls_wR_factor_obs    	0.0416
_refine_ls_wR_factor_all    	0.0463
_refine_ls_goodness_of_fit_obs    	1.302
_refine_ls_goodness_of_fit_all    	?
_refine_ls_number_reflns    	1123
_refine_ls_number_parameters    	159
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme    	'calc w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/esd_max    	0.0002
_refine_diff_density_max    	0.21
_refine_diff_density_min    	-0.14
_refine_ls_extinction_method    	'SHELXTL-Plus (Sheldrick, 1991)'
_refine_ls_extinction_coef    	1.4E-7(3)
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
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
_refine_ls_abs_structure_details    	?
_refine_ls_abs_structure_Flack    	?
##;Siemens P3 data collection software
##;
##;Siemens P3 data collection software
##;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    C1 .05476(9) .5093(3) .6501(2) .0388(7)
    O2 .06756(6) .6140(2) .74341(11) .0436(5)
    C3 .11443(8) .5031(4) .8055(2) .0381(7)
    C3a .13193(8) .3298(3) .75272(14) .0306(6)
    C4 .17692(8) .1589(3) .77885(14) .0318(6)
    C5 .18243(9) .0076(3) .7063(2) .0360(7)
    C6 .14350(9) .0118(3) .6042(2) .0364(7)
    C7 .09950(8) .1668(3) .57733(13) .0321(6)
    C7a .09283(8) .3335(3) .65118(14) .0308(6)
    O8 .21022(6) .1694(2) .87854(9) .0377(5)
    C9 .25369(11) -.0045(4) .9099(2) .0445(8)
    O10 .05879(6) .1848(2) .48419(9) .0384(5)
    C11 .05805(11) .0067(4) .4126(2) .0407(8)
    H3 .1272(9) .557(3) .875(2) .043(6)
    H5 .2121(10) -.111(3) .7211(15) .044(6)
    H6 .1501(8) -.107(3) .5538(14) .040(5)
    H1 .0221(9) .568(3) .597(2) .041(5)
    H9A .2320(10) -.158(4) .900(2) .063(7)
    H9B .2726(9) .029(3) .985(2) .052(6)
    H9C .2860(10) -.001(3) .867(2) .052(6)
    H11A .0516(9) -.139(4) .446(2) .046(6)
    H11B .0964(10) -.001(3) .390(2) .049(6)
    H11C .0237(9) .043(3) .351(2) .048(6)
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)
_cod_database_code 2003322