#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101305.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_2101305
loop_
_publ_author_name
'Howard, S. T.'
'Hursthouse, M. B.'
'Lehmann, C. W.'
'Poyner, E. A.'
_publ_section_title
;
 Experimental and theoretical determination of electronic properties in
 <small>L</small>-dopa
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              328
_journal_page_last               337
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H11 N O4'
_chemical_formula_weight         197.19
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2y1'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.56(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.619(9)
_cell_length_b                   5.232(2)
_cell_length_c                   6.062(3)
_cell_volume                     428.2(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.12
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      1.515
_exptl_crystal_F_000             208
_[local]_cod_data_source_file    cr0467.cif
_[local]_cod_data_source_block   cr0467a
_[local]_cod_chemical_formula_sum_orig 'C9 H11 N1 O4'
_cod_original_cell_volume        428.191
_cod_database_code               2101305
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .41832(3) -.18630 .73708(5) 0.010
O(1) .49248(2) -.17470(10) 1.16904(5) 0.011
O(2) .34926(3) -.28590(10) 1.28767(5) 0.014
O(3) .17759(3) .45710(10) .16225(6) 0.011
O(4) .03209(3) .12930(10) .05717(6) 0.012
C(1) .40121(2) -.22470(10) 1.13910(5) 0.008
C(2) .34603(2) -.20640(10) .90180(5) 0.008
C(3) .27628(3) .02410(10) .88425(5) 0.010
C(4) .21231(2) .04670(10) .66253(5) 0.009
C(5) .22802(3) .24210(10) .51378(5) 0.009
C(6) .16658(2) .26930(10) .31226(5) 0.008
C(7) .08953(3) .09410(10) .25686(5) 0.009
C(8) .07394(3) -.10210(10) .40339(6) 0.010
C(9) .13491(3) -.12550(10) .60576(6) 0.010
H(1N1) .38280 -.19737 .58017 0.020
H(2N1) .45585 -.01987 .75881 0.037
H(3N1) .47107 -.32186 .76835 0.025
H(1O3) .23423 .55679 .22696 0.037
H(1O4) -.00439 -.02592 .01396 0.061
H(2) .30194 -.37332 .87437 0.017
H(31) .22776 .01035 1.00692 0.037
H(32) .32211 .18725 .91728 0.011
H(5) .28664 .37984 .55499 0.016
H(8) .01240 -.22863 .35402 0.027
H(9) .12544 -.27192 .72676 0.039
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(2) 1.50
O(1) C(1) 1.26
O(2) C(1) 1.26
O(3) C(6) 1.36
O(4) C(7) 1.36
C(1) C(2) 1.54
C(2) C(3) 1.53
C(3) C(4) 1.51
C(4) C(5) 1.40
C(4) C(9) 1.40
C(5) C(6) 1.39
C(6) C(7) 1.40
C(7) C(8) 1.39
C(8) C(9) 1.39
N(1) H(1N1) 1.01
N(1) H(2N1) 1.01
N(1) H(3N1) 1.01
O(3) H(1O3) 0.97
O(4) H(1O4) 0.97
C(2) H(2) 1.06
C(3) H(31) 1.06
C(3) H(32) 1.06
C(5) H(5) 1.08
C(8) H(8) 1.08
C(9) H(9) 1.08