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#$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101305.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_paper_doi               10.1107/S0108768194011407
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H11 N O4'
_chemical_formula_weight         197.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        '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
_cod_data_source_file            cr0467.cif
_cod_data_source_block           cr0467a
_cod_original_cell_volume        428.191
_cod_original_formula_sum        'C9 H11 N1 O4'
_cod_database_code               2101305
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
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
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 6989908