#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003638.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_2003638
loop_
_publ_author_name
'Okabe, N.'
'Suga, T.'
_publ_section_title
;
 3-(<i>p</i>-Hydroxyphenyl)propionic Acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1324
_journal_page_last               1325
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C9 H10 O3'
_chemical_formula_sum            'C9 H10 O3'
_chemical_formula_weight         166.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 105.94
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.356(2)
_cell_length_b                   5.3580(10)
_cell_length_c                   14.122(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      22.6
_cell_volume                     826.2(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2197
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -0.20
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.44
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1436
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      4Fo^2^/\s^2^(Fo^2^)
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          1436
_reflns_number_total             2099
_reflns_observed_criterion       >2\s(I)
_[local]_cod_data_source_file    as1155.cif
_[local]_cod_data_source_block   as1155a
_cod_original_cell_volume        826.3(3)
_cod_database_code               2003638
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(4) .51500(10) .2463(3) .96670(10)
O(91) .87910(10) .6570(3) .53240(10)
O(92) .97930(10) .3118(3) .58930(10)
C(1) .7515(2) .2227(4) .78730(10)
C(2) .7621(2) .4047(4) .85810(10)
C(3) .6842(2) .4147(4) .91800(10)
C(4) .5936(2) .2381(3) .90680(10)
C(5) .5801(2) .0538(4) .83700(10)
C(6) .6593(2) .0477(3) .77770(10)
C(7) .8353(2) .2222(4) .7207(2)
C(8) .8163(2) .4444(4) .65440(10)
C(9) .8995(2) .4622(4) .58860(10)
H(2) .8332 .5236 .8727
H(3) .6983 .5410 .9718
H(4) .4989 .4174 .9860
H(5) .5164 -.0761 .8302
H(6) .6455 -.0785 .7255
H(71) .9171 .2116 .7575
H(72) .8348 .0694 .6928
H(81) .7390 .4713 .6180
H(82) .8239 .5998 .6916
H(91) .9314 .6637 .4945
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
C(2) C(1) C(6) 117.7(2) yes
C(2) C(1) C(7) 120.5(2) yes
C(6) C(1) C(7) 121.8(2) yes
C(1) C(2) C(3) 121.9(2) yes
C(2) C(3) C(4) 119.2(2) yes
O(4) C(4) C(3) 119.6(2) yes
O(4) C(4) C(5) 119.7(2) yes
C(3) C(4) C(5) 120.7(2) yes
C(4) C(5) C(6) 119.2(2) yes
C(1) C(6) C(5) 121.5(2) yes
C(1) C(7) C(8) 112.4(2) yes
C(7) C(8) C(9) 115.6(2) yes
O(91) C(9) O(92) 123.4(2) yes
O(91) C(9) C(8) 113.2(2) yes
O(92) C(9) C(8) 123.4(2) yes
C(4) O(4) H(4) 113.29 no
C(9) O(91) H(91) 111.07 no
C(1) C(2) H(2) 120.23 no
C(3) C(2) H(2) 117.56 no
C(2) C(3) H(3) 119.80 no
C(4) C(3) H(3) 120.89 no
C(4) C(5) H(5) 120.69 no
C(6) C(5) H(5) 120.13 no
C(1) C(6) H(6) 120.07 no
C(5) C(6) H(6) 118.32 no
C(1) C(7) H(71) 110.75 no
C(1) C(7) H(72) 109.99 no
C(8) C(7) H(71) 110.34 no
C(8) C(7) H(72) 117.69 no
H(71) C(7) H(72) 94.21 no
C(7) C(8) H(81) 115.89 no
C(7) C(8) H(82) 111.53 no
C(9) C(8) H(81) 108.58 no
C(9) C(8) H(82) 107.56 no
H(81) C(8) H(82) 95.69 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(4) C(4) 1.389(2) yes
O(91) C(9) 1.294(2) yes
O(92) C(9) 1.211(2) yes
C(1) C(2) 1.378(3) yes
C(1) C(6) 1.384(3) yes
C(1) C(7) 1.511(3) yes
C(2) C(3) 1.383(3) yes
C(3) C(4) 1.375(3) yes
C(4) C(5) 1.374(3) yes
C(5) C(6) 1.388(3) yes
C(7) C(8) 1.494(3) yes
C(8) C(9) 1.499(2) yes
O(4) H(4) .988 no
O(91) H(91) .902 no
C(2) H(2) 1.005 no
C(3) H(3) .997 no
C(5) H(5) .989 no
C(6) H(6) .980 no
C(7) H(71) .933 no
C(7) H(72) .908 no
C(8) H(81) .898 no
C(8) H(82) .975 no