#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002007.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_2002007
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 385
_journal_page_last 387
loop_
_publ_author_name
'Zukerman-Schpector, J.'
'Boscaini, R.C.'
'Ferreira, J.T.B.'
'Marques, F.A.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C9 H10 O3'
_chemical_formula_weight 166.18
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 21'
_symmetry_space_group_name_Hall 'P 2c -2ac'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-1/2,1-y,z
1/2+x,1-y,z
_cell_length_a 6.610(5)
_cell_length_b 11.272(3)
_cell_length_c 10.738(3)
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 800.0(10)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 8
_cell_measurement_theta_max 19
_cell_measurement_temperature 83
_exptl_crystal_description 'Irregular'
_exptl_crystal_colour 'Colourless'
_exptl_crystal_size_max 0.38
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.05
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.380
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.97
_exptl_absorpt_correction_type 'none'
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'Mo'
_diffrn_radiation_wavelength 0.70926
_diffrn_measurement_device 'Rigaku AFC5R'
_diffrn_measurement_method '\w'
_diffrn_reflns_number 1123
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_theta_max 25
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 12
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 15
_diffrn_standards_decay_% 0.5
_reflns_number_total 1123
_reflns_number_observed 799
_reflns_observed_criterion I>3\s(I)
_refine_ls_structure_factor_coef F^2^
_refine_ls_R_factor_obs 0.035
_refine_ls_wR_factor_obs 0.036
_refine_ls_goodness_of_fit_obs 1.08
_refine_ls_number_reflns 799
_refine_ls_number_parameters 110
_refine_ls_weighting_scheme 'w = [\s^2^(|F~o~|+0.0005|F~o~|^2^)]^-1^'
_refine_ls_shift/esd_max 0.001
_refine_diff_density_max 0.17
_refine_diff_density_min -0.18
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'SHELX76 (Sheldrick, 1976)'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .5156(4) .6055(2) .1907(3)
O(2) .5057(4) .4198(2) .1303(3)
O(3) .1608(5) .9023(2) .2459(3)
C(2) .5265(5) .5223(3) .1010(4)
C(3) .5492(6) .5623(3) -.0281(4)
C(4) .5342(6) .6758(3) -.0584(4)
C(5) .5146(5) .7701(3) .0377(3)
C(6) .2946(6) .8075(3) .0627(4)
C(7) .2927(6) .8458(3) .1961(4)
C(8) .4837(6) .8035(3) .2580(3)
C(9) .5858(5) .7251(3) .1652(3)
C(10) .6425(6) .8793(3) .0039(4)
H(C3) .5573 .4996 -.0955
H(C4) .5359 .7007 -.1432
H(C6) .2106 .7340 .0582
H'(C6) .2504 .8667 .0058
H(C8) .4605 .7688 .3328
H'(C8) .5658 .8735 .2717
H(C9) .7218 .7291 .1688
H(C10) .7732 .8548 -.0015
H'(C10) .6143 .9356 .0687
H"(C10) .5928 .9047 -.0800