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#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/96/2009699.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_2009699
loop_
_publ_author_name
'Feeder, N.'
'Jones, W.'
_publ_section_title
;
 3-(Benzoylamino)propanoic acid and 6-[(4-nitrobenzoyl)amino]hexanoic
 acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              813
_journal_page_last               816
_journal_paper_doi               10.1107/S010827019301087X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H11 N O3'
_chemical_formula_weight         193.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   15.9300(10)
_cell_length_b                   10.860(2)
_cell_length_c                   11.135(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1926.4(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 four circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3186
_diffrn_reflns_theta_max         30
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'white,transparent '
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.17
_refine_ls_goodness_of_fit_obs   1.001
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1790
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.114
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1790
_reflns_number_total             2807
_reflns_observed_criterion       F>3\sF
_cod_data_source_file            hu1017.cif
_cod_data_source_block           hu1017_stucture_1_of_2
_cod_original_cell_volume        1926
_cod_original_formula_sum        'C10 H11 N1 O3'
_cod_database_code               2009699
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y+1/2,z+1/2
3 x+1/2,-y,-z+1/2
4 -x+1/2,y+1/2,-z
5 -x,-y,-z
6 x,y+1/2,-z+1/2
7 -x+1/2,y,z+1/2
8 x+1/2,-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) .46290(10) .2535(2) .4658(2) .038
O(7) .41310(10) .44150(10) .41790(10) .045
O(101) .52220(10) -.0537(2) .3546(2) .065
O(102) .50460(10) .0884(2) .2152(2) .051
C(1) .2971(2) .1996(2) .5574(2) .051
C(2) .2241(2) .1807(3) .6237(3) .063
C(3) .1839(2) .2783(3) .6770(2) .061
C(4) .2153(2) .3954(3) .6647(2) .056
C(5) .28760(10) .4155(2) .5979(2) .045
C(6) .32910(10) .3177(2) .5453(2) .036
C(7) .40570(10) .3428(2) .4712(2) .034
C(8) .54090(10) .2678(2) .3969(2) .041
C(9) .58490(10) .1437(2) .3845(2) .044
C(10) .53440(10) .0491(2) .3188(2) .038
H(N1) .4567(17) .192(3) .521(2) ?
H(81) .52590(10) .3023(2) .3085(2) ?
H(82) .58150(10) .3323(2) .4423(2) ?
H(91) .59770(10) .1092(2) .4736(2) ?
H(92) .64340(10) .1571(2) .3371(2) ?
H(102) .476(2) .023(3) .174(3) ?
H(5) .31220(10) .5076(2) .5876(2) ?
H(1) .3286(2) .1229(2) .5153(2) ?
H(4) .1832(2) .4724(3) .7055(2) ?
H(3) .1279(2) .2629(3) .7296(2) ?
H(2) .1988(2) .0890(3) .6333(3) ?
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(8) N(1) C(7) 121.7(3) yes
C(7) C(6) C(1) 121.4(3) yes
C(6) C(1) C(2) 119.6(3) yes
C(5) C(6) C(7) 118.9(3) yes
C(3) C(2) C(1) 119.7(3) yes
C(2) C(3) C(4) 120.3(3) yes
C(3) C(4) C(5) 120.1(3) yes
C(6) C(5) C(4) 120.1(4) yes
C(5) C(6) C(1) 120.2(3) yes
O(7) C(7) C(6) 120.2(3) yes
N(1) C(7) C(6) 116.8(3) yes
N(1) C(7) O(7) 123.1(3) yes
C(9) C(8) N(1) 110.1(3) yes
C(10) C(9) C(8) 113.8(3) yes
O(102) C(10) C(9) 113.5(3) yes
O(101) C(10) C(9) 124.3(3) yes
O(101) C(10) O(102) 122.2(3) yes
H(102) O(102) C(10) 111.(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.392(5) yes
C(2) C(3) 1.373(6) yes
C(3) C(4) 1.373(6) yes
C(4) C(5) 1.388(5) yes
C(5) C(6) 1.382(5) yes
C(6) C(1) 1.387(5) yes
C(7) C(6) 1.497(5) yes
C(7) N(1) 1.332(5) yes
C(7) O(7) 1.232(4) yes
C(8) N(1) 1.468(5) yes
C(8) C(9) 1.525(5) yes
C(9) C(10) 1.496(5) yes
C(10) O(101) 1.201(5) yes
C(10) O(102) 1.319(4) yes
O(102) H(102) 0.96(4) no
H(N1) N(1) 0.91(3) no
H(81) C(8) 1.080 no
H(91) C(9) 1.080 no
H(5) C(5) 1.080 no
H(4) C(4) 1.080 no
H(2) C(2) 1.080 no
H(82) C(8) 1.080 no
H(92) C(9) 1.080 no
H(1) C(1) 1.080 no
H(3) C(3) 1.080 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 71651
