#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/18/2001832.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_2001832
loop_
_publ_author_name
'Kageyama, Y.'
'Iwamoto, T.'
'Haisa, M.'
'Kashino, S.'
_publ_section_title
;
 Structure of the photostable form of <i>p</i>-nitrocinnamic acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              833
_journal_page_last               834
_journal_paper_doi               10.1107/S0108270192010886
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H7 N O4'
_chemical_formula_weight         193.16
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.57(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.729(5)
_cell_length_b                   5.0311(7)
_cell_length_c                   6.1050(10)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     839.8(2)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  '0.011 for 138 hk0 refs'
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1548
_diffrn_reflns_theta_max         62.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 57
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.06
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      1.50
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.3
_refine_ls_goodness_of_fit_obs   2.91
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1284
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.23
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s(F~o~)^2^-0.4488|F~o~|+0.0228|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1284
_reflns_number_total             1329
_reflns_observed_criterion       F~o~>1\s(F~o~)
_cod_data_source_file            oh1006.cif
_cod_data_source_block           oh1006_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s(F~o~)^2^-0.4488|F~o~|+0.0228|F~o~|^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w =
1/[\s(F~o~)^2^-0.4488|F~o~|+0.0228|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        839.9(3)
_cod_database_code               2001832
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .50023(4) 1.3330(2) .2491(2)
O(2) .45399(4) 1.2762(2) -.0802(2)
O(3) .30860(4) -.0074(2) .6531(2)
O(4) .26096(4) -.0400(2) .3379(2)
N(1) .29527(4) .0591(2) .4595(2)
C(1) .32246(5) .2730(3) .3712(2)
C(2) .36232(5) .3803(3) .5065(2)
C(3) .38838(5) .5765(3) .4236(2)
C(4) .37501(5) .6666(3) .2051(2)
C(5) .33429(5) .5554(3) .0745(2)
C(6) .30776(5) .3572(3) .1563(2)
C(7) .40240(5) .8759(3) .1126(2)
C(8) .44095(5) 1.0036(3) .2189(2)
C(9) .46586(5) 1.2160(3) .1198(2)
H(1) .3721(6) .320(3) .660(3)
H(2) .4163(6) .641(3) .530(3)
H(3) .3246(5) .616(3) -.081(2)
H(4) .2810(6) .277(3) .067(3)
H(5) .3896(5) .921(3) -.034(2)
H(6) .4542(6) .971(3) .375(3)
H(7) .5170(10) 1.493(5) .191(4)
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
O(1) C(9) O(2) 122.80(10) yes
O(1) C(9) C(8) 116.00(10) yes
O(2) C(9) C(8) 121.20(10) yes
O(3) N(1) O(4) 124.00(10) yes
O(3) N(1) C(1) 117.60(10) yes
O(4) N(1) C(1) 118.40(10) yes
N(1) C(1) C(2) 118.60(10) yes
N(1) C(1) C(6) 119.20(10) yes
C(1) C(2) C(3) 118.8(2) yes
C(1) C(6) C(5) 118.50(10) yes
C(2) C(3) C(4) 120.9(2) yes
C(2) C(1) C(6) 122.20(10) yes
C(3) C(4) C(5) 118.60(10) yes
C(3) C(4) C(7) 121.90(10) yes
C(4) C(5) C(6) 121.0(2) yes
C(4) C(7) C(8) 126.10(10) yes
C(5) C(4) C(7) 119.50(10) yes
C(7) C(8) C(9) 123.6(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) H(7) 1.02(3) no
C(2) H(1) 0.98(2) no
C(3) H(2) 0.98(2) no
C(5) H(3) 0.99(2) no
O(1) C(9) 1.2760(10) yes
O(2) C(9) 1.2480(10) yes
O(3) N(1) 1.2250(10) yes
O(4) N(1) 1.2120(10) yes
N(1) C(1) 1.4670(10) yes
C(1) C(2) 1.375(2) yes
C(1) C(6) 1.3740(10) yes
C(6) H(4) 0.940(10) no
C(7) H(5) 0.93(2) no
C(8) H(6) 0.98(2) no
C(2) C(3) 1.369(3) yes
C(3) C(4) 1.399(2) yes
C(4) C(5) 1.387(2) yes
C(4) C(7) 1.4650(10) yes
C(5) C(6) 1.381(2) yes
C(7) C(8) 1.321(2) yes
C(8) C(9) 1.457(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 737157
