#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002008.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_2002008
loop_
_publ_author_name
'Boys, D.'
'Manr\'iquez, V.'
'Cassels, B. K.'
_publ_section_title
;
 Structure of (<i>E</i>)-1-(4-methoxyphenyl)-2-nitropropene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              387
_journal_page_last               388
_journal_paper_doi               10.1107/S0108270192009193
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H11 N O3'
_chemical_formula_weight         193.2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3870(10)
_cell_length_b                   10.719(2)
_cell_length_c                   12.325(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      3.3
_cell_volume                     975.9(3)
_computing_structure_refinement  'Please specify (reference)'
_computing_structure_solution    'Please specify (reference)'
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2064
_diffrn_reflns_theta_max         'Please give'
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9543
_exptl_absorpt_correction_type   Empirical?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.19
_refine_ls_goodness_of_fit_obs   0.99
_refine_ls_hydrogen_treatment
;
Riding model, C-H 0.96 \%A, free isotropic U; methyl H atoms
located from \DF map, refined isotropically
;
_refine_ls_number_parameters     156
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F)+0.0024F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          879
_reflns_number_total             1027
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            cd1007.cif
_cod_data_source_block           cd1007_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+0.0024F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+0.0024F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C10 H11 N1 O3'
_cod_database_code               2002008
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .1550(4) .3321(3) 1.2706(2) .0790(10)
O(1) .1926(5) .2342(3) 1.3158(2) .1200(10)
O(2) .1345(5) .4289(3) 1.3207(2) .1130(10)
O(3) .1242(3) .1017(2) .65750(10) .0780(10)
C(1) .1490(4) .2024(2) .9839(2) .0530(10)
C(2) .1054(4) .0821(3) .9500(2) .0620(10)
C(3) .0960(3) .0509(3) .8412(2) .0640(10)
C(4) .1345(3) .1411(3) .7635(2) .0590(10)
C(5) .1793(3) .2603(2) .7943(2) .0610(10)
C(6) .1863(3) .2902(2) .9041(2) .0580(10)
C(7) .1581(3) .2271(3) 1.1009(2) .0590(10)
C(8) .1383(3) .3352(3) 1.1515(2) .0600(10)
C(9) .0907(5) .4600(3) 1.1072(3) .0770(10)
C(10) .1574(6) .1915(3) .5759(2) .0850(10)
H(2) .0823 .0190 1.0035 ?
H(3) .0631 -.0320 .8195 ?
H(5) .2057 .3226 .7406 ?
H(6) .2190 .3735 .9251 ?
H(7) .1820 .1562 1.1462 ?
H(9A) .025(5) .449(4) 1.040(3) .105(12)
H(9B) .187(7) .503(4) 1.106(5) .15(2)
H(9C) .014(5) .509(3) 1.165(3) .099(10)
H(10A) .142(5) .142(3) .508(3) .107(12)
H(10B) .288(6) .227(4) .583(4) .119(14)
H(10C) .067(5) .253(3) .578(3) .091(11)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) N(1) O(2) 122.0(3)
O(2) N(1) C(8) 118.4(3)
C(2) C(1) C(6) 117.4(2)
C(6) C(1) C(7) 124.4(2)
C(2) C(3) C(4) 119.3(3)
O(3) C(4) C(5) 124.1(2)
C(4) C(5) C(6) 119.5(2)
C(1) C(7) C(8) 128.0(2)
N(1) C(8) C(9) 113.9(2)
H(9A) C(9) H(9B) 118(4)
H(9A) C(9) H(9C) 112(3)
H(9B) C(9) H(9C) 102(4)
O(1) N(1) C(8) 119.6(3)
C(4) O(3) C(10) 117.2(2)
C(2) C(1) C(7) 118.2(2)
C(1) C(2) C(3) 121.7(2)
O(3) C(4) C(3) 115.4(2)
C(3) C(4) C(5) 120.4(2)
C(1) C(6) C(5) 121.7(2)
N(1) C(8) C(7) 116.1(2)
C(7) C(8) C(9) 129.8(2)
H(10A) C(10) H(10B) 112(3)
H(10A) C(10) H(10C) 108(3)
H(10B) C(10) H(10C) 114(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) O(1) 1.221(4)
N(1) C(8) 1.474(3)
O(3) C(10) 1.414(4)
C(1) C(6) 1.389(3)
C(2) C(3) 1.384(4)
C(4) C(5) 1.373(4)
C(7) C(8) 1.324(4)
C(9) H(9A) 0.96(4)
C(9) H(9B) 0.85(5)
C(9) H(9C) 1.05(3)
N(1) O(2) 1.217(4)
O(3) C(4) 1.375(3)
C(1) C(2) 1.393(4)
C(1) C(7) 1.467(3)
C(3) C(4) 1.390(4)
C(5) C(6) 1.392(3)
C(8) C(9) 1.486(4)
C(10) H(10A) 1.00(4)
C(10) H(10B) 1.04(4)
C(10) H(10C) 0.94(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 5904442
