data_2003250
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	491
_journal_page_last    	494
_publ_section_title    	
;
Microbial Transformation of a Dihydroxybiphenyl
;
_chemical_formula_sum    	'C12 H12 O4'
_chemical_formula_weight    	220.23
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,y+1/2,-z'
_symmetry_space_group_name_H-M    	'P 21'
_cell_length_a    	6.929(3)
_cell_length_b    	6.725(3)
_cell_length_c    	10.778(5)
_cell_angle_alpha    90
_cell_angle_beta    	99.27(4)
_cell_angle_gamma    90
_cell_volume    	495.7(4)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.476
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.54056
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	20
_cell_measurement_theta_max    	25
_exptl_absorpt_coefficient_mu    	0.88
_cell_measurement_temperature    	235
_exptl_crystal_description    	'plate'
_exptl_crystal_size_max    	'0.35 {1\=10}'
_exptl_crystal_size_mid    	'0.34 {110}'
_exptl_crystal_size_min    	'0.016 {001}'
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'transparent and colourless'
_chemical_compound_source    	'recrystallization from ethyl acetate'
_diffrn_measurement_device    	'Enraf-Nonius'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	3726
_reflns_number_total    	1885
_reflns_number_observed    	1769
_reflns_observed_criterion    	I>1.96\s(I)
_diffrn_reflns_av_R_equivalents    	0.055
_diffrn_reflns_theta_max    	70
_diffrn_reflns_limit_h_min    	-8
_diffrn_reflns_limit_h_max    	8
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	8
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	13
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	<1.4
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.046
_refine_ls_wR_factor_obs    	0.053
_refine_ls_goodness_of_fit_obs    	2.84
_refine_ls_number_reflns    	954
_refine_ls_number_parameters    	146
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F~o~) + 0.0001(F~o~)^2^]'
_refine_ls_shift/esd_max    	0.17
_refine_diff_density_max    	0.22
_refine_diff_density_min    	-0.28
_refine_ls_extinction_method    	'Zachariasen (1967)'
_refine_ls_extinction_coef    	'secondary, 0.07(2)'
_atom_type_scat_source    	
; Cromer & Mann (1968) for non-H atoms and from Stewart,
Davidson & Simpson (1965) for H atoms
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    O1 0.6945(3) -0.2564 0.6488(2) 3.52(14)
    O3 0.0095(3) -0.2471(5) 0.5141(2) 2.22(10)
    O4 0.1429(3) 0.0404(7) 0.7056(2) 2.32(10)
    O3' 0.5192(4) -0.2587(6) 1.2925(2) 3.47(14)
    C1 0.5265(5) -0.2486(8) 0.6709(3) 2.19(15)
    C2 0.3554(5) -0.2455(8) 0.5682(3) 2.35(15)
    C3 0.1648(5) -0.2908(6) 0.6140(3) 1.72(13)
    C4 0.1458(5) -0.1690(6) 0.7298(3) 1.75(14)
    C5 0.3162(5) -0.2040(5) 0.8340(3) 1.57(13)
    C6 0.4934(5) -0.2390(7) 0.8030(3) 2.08(15)
    C1' 0.2791(5) -0.1864(6) 0.9657(3) 1.75(14)
    C2' 0.4227(5) -0.2367(7) 1.0671(3) 2.13(15)
    C3' 0.3831(5) -0.2220(7) 1.1892(3) 2.18(15)
    C4' 0.2001(6) -0.1628(6) 1.2109(3) 2.36(17)
    C5' 0.0598(6) -0.1105(7) 1.1122(3) 2.39(16)
    C6' 0.0972(5) -0.1195(7) 0.9886(3) 2.16(16)
    H(03) -0.109 -0.251 0.548 3.0
    H(04) 0.052 0.065 0.632 3.0
    H(03') 0.637 -0.305 1.268 4.2
    H(21) 0.346 -0.117 0.531 3.2
    H(22) 0.375 -0.341 0.507 3.2
    H(3) 0.163 -0.428 0.635 2.5
    H(4) 0.029 -0.207 0.759 2.5
    H(6) 0.601 -0.258 0.868 2.9
    H(2') 0.547 -0.281 1.053 2.9
    H(4') 0.172 -0.160 1.294 3.2
    H(5') -0.064 -0.067 1.128 3.2
    H(6') 0.000 -0.080 0.921 3.0