#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/94/2009410.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_2009410
loop_
_publ_author_name
'Donati, D.'
'Fiorenza, M.'
'Sarti-Fantoni, P.'
_publ_section_title
;Structure of
 [1α(E),5α,6β,7α]-4-methyl-7-(3-methyl-4-nitro-5-isoxazolyl)-5-nitro-6-phenyl-1-styryl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              141
_journal_page_last               144
_journal_paper_doi               10.1107/S010827019300633X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C24 H20 N4 O6'
_chemical_formula_weight         460.445
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   20.838(4)
_cell_length_b                   19.880(4)
_cell_length_c                   10.861(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12
_cell_volume                     4499.3(18)
_diffrn_measurement_device       'Philips PW100'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2774
_diffrn_reflns_theta_max         55
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.099
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.088
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     368
_refine_ls_number_reflns         1936
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.23
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=[σ²(F)+0.002F²]⁻¹
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1936
_reflns_number_total             2774
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1037.cif
_cod_data_source_block           na1037_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=[\s^2^(F)+0.002F^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)+0.002F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4499.0(10)
_cod_database_code               2009410
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'1/2-x, 1/2+y, z'
'1/2+x, 1/2-y, -z'
'x, 1/2-y, 1/2+z'
'-x, 1/2+y, 1/2-z'
'1/2-x, -y, 1/2+z'
'1/2+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
O(1) .14670(10) .14290(10) .2018(2) .596(7)
O(18) .07330(10) .00970(10) .0451(2) .867(10)
O(19) .0664(2) .05260(10) -.1355(2) 1.090(13)
O(27) .20430(10) .24090(10) -.1377(2) .676(8)
O(33) .2410(2) .3902(2) .1531(2) 1.171(14)
O(34) .1463(2) .34800(10) .1658(2) .912(12)
N(2) .08210(10) .14010(10) .2431(2) .605(9)
N(17) .07140(10) .05710(10) -.0245(3) .649(11)
N(28) .25590(10) .2844(2) -.1693(3) .744(11)
N(32) .1984(2) .35390(10) .1152(3) .740(12)
C(3) .04430(10) .12960(10) .1531(3) .542(10)
C(4) .07810(10) .12600(10) .0304(2) .494(6)
C(5) .07330(10) .18750(10) -.0559(3) .537(10)
C(6) .12710(10) .21950(10) .0228(3) .518(9)
C(7) .14570(10) .14710(10) .0707(2) .507(9)
C(8) .20290(10) .1143(2) .0153(3) .554(10)
C(9) .24690(10) .0815(2) .0757(3) .611(12)
C(10) .30460(10) .0498(2) .0245(3) .604(12)
C(11) .3487(2) .0189(2) .1019(3) .710(12)
C(12) .4040(2) -.0099(2) .0584(5) .846(17)
C(13) .4151(2) -.0101(2) -.0650(5) .932(19)
C(14) .3727(2) .0195(2) -.1447(4) .964(18)
C(15) .3177(2) .0492(2) -.1009(4) .802(15)
C(16) -.0259(2) .1218(2) .1712(4) .686(12)
C(20) .00910(10) .2215(2) -.0715(3) .572(11)
C(21) -.0360(2) .1928(2) -.1508(3) .774(14)
C(22) -.0970(2) .2206(3) -.1593(4) .940(19)
C(23) -.1141(2) .2748(3) -.0927(4) .927(17)
C(24) -.0701(2) .3045(2) -.0169(4) .886(17)
C(25) -.0084(2) .2778(2) -.0070(3) .721(13)
C(26) .17770(10) .26180(10) -.0323(3) .521(10)
C(29) .25870(10) .3292(2) -.0827(3) .657(12)
C(30) .20980(10) .31640(10) .0056(3) .552(10)
C(31) .3073(2) .3833(3) -.0881(6) 1.007(17)
H(5) .090(2) .176(2) -.131(3) ?
H(6) .108(2) .246(2) .091(3) ?
H(8) .206(2) .114(2) -.070(4) ?
H(9) .241(2) .077(2) .169(3) ?
H(11) .339(2) .019(2) .204(4) ?
H(12) .439(2) -.035(2) .118(3) ?
H(13) .451(2) -.032(2) -.089(3) ?
H(14) .377(2) .019(2) -.226(4) ?
H(15) .288(2) .067(2) -.148(3) ?
H(21) -.024(2) .153(2) -.196(4) ?
H(22) -.127(2) .201(2) -.215(4) ?
H(23) -.157(2) .294(2) -.105(3) ?
H(24) -.081(2) .345(2) .034(3) ?
H(25) .023(2) .301(2) .050(4) ?
H(161) -.042(2) .085(2) .134(3) ?
H(162) -.045(2) .159(2) .129(3) ?
H(163) -.035(2) .119(2) .249(4) ?
H(311) .328(2) .383(2) -.160(4) ?
H(312) .289(2) .426(2) -.094(4) ?
H(313) .329(2) .385(2) -.017(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
N(2) O(1) C(7) 107.7(2) yes
N(28) O(27) C(26) 109.3(2) yes
O(1) N(2) C(3) 110.6(2) yes
O(18) N(17) O(19) 124.6(3) yes
O(18) N(17) C(4) 117.4(3) yes
O(19) N(17) C(4) 118.0(3) yes
O(27) N(28) C(29) 106.0(2) yes
O(33) N(32) O(34) 123.6(3) yes
O(33) N(32) C(30) 118.1(3) yes
O(34) N(32) C(30) 118.3(3) yes
N(2) C(3) C(4) 113.3(2) yes
N(2) C(3) C(16) 121.7(3) yes
C(4) C(3) C(16) 124.9(3) yes
N(17) C(4) C(3) 110.5(2) yes
N(17) C(4) C(5) 118.4(2) yes
C(3) C(4) C(5) 118.0(2) yes
N(17) C(4) C(7) 116.7(2) yes
C(3) C(4) C(7) 99.4(2) yes
C(5) C(4) C(7) 90.9(2) yes
C(4) C(5) C(6) 86.7(2) yes
C(4) C(5) C(20) 118.7(2) yes
C(6) C(5) C(20) 121.4(3) yes
C(5) C(6) C(7) 89.2(2) yes
C(5) C(6) C(26) 121.9(3) yes
C(7) C(6) C(26) 118.5(2) yes
O(1) C(7) C(4) 106.4(2) yes
O(1) C(7) C(6) 112.7(2) yes
C(4) C(7) C(6) 85.9(2) yes
O(1) C(7) C(8) 111.5(2) yes
C(4) C(7) C(8) 120.1(2) yes
C(6) C(7) C(8) 117.6(2) yes
C(7) C(8) C(9) 125.5(3) yes
C(8) C(9) C(10) 126.9(3) yes
C(9) C(10) C(11) 120.1(3) yes
C(9) C(10) C(15) 122.5(3) yes
C(11) C(10) C(15) 117.4(3) yes
C(10) C(11) C(12) 122.1(4) yes
C(11) C(12) C(13) 118.9(4) yes
C(12) C(13) C(14) 120.9(4) yes
C(13) C(14) C(15) 120.2(4) yes
C(10) C(15) C(14) 120.5(4) yes
C(5) C(20) C(21) 118.9(3) yes
C(5) C(20) C(25) 122.9(3) yes
C(21) C(20) C(25) 118.1(3) yes
C(20) C(21) C(22) 119.6(4) yes
C(21) C(22) C(23) 121.7(4) yes
C(22) C(23) C(24) 119.4(4) yes
C(23) C(24) C(25) 120.0(4) yes
C(20) C(25) C(24) 121.1(4) yes
O(27) C(26) C(6) 117.8(3) yes
O(27) C(26) C(30) 107.9(2) yes
C(6) C(26) C(30) 134.0(3) yes
N(28) C(29) C(30) 109.6(3) yes
N(28) C(29) C(31) 120.1(4) yes
C(30) C(29) C(31) 130.4(4) yes
N(32) C(30) C(26) 126.6(3) yes
N(32) C(30) C(29) 126.1(3) yes
C(26) C(30) C(29) 107.2(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) N(2) 1.419(3) yes
O(1) C(7) 1.427(3) yes
O(18) N(17) 1.209(3) yes
O(19) N(17) 1.213(3) yes
O(27) N(28) 1.422(4) yes
O(27) C(26) 1.339(3) yes
O(33) N(32) 1.217(4) yes
O(34) N(32) 1.221(4) yes
N(2) C(3) 1.272(4) yes
N(17) C(4) 1.501(4) yes
N(28) C(29) 1.297(4) yes
N(32) C(30) 1.425(4) yes
C(3) C(4) 1.510(4) yes
C(3) C(16) 1.484(4) yes
C(4) C(5) 1.544(4) yes
C(4) C(7) 1.533(4) yes
C(5) C(6) 1.544(4) yes
C(5) C(20) 1.510(4) yes
C(6) C(7) 1.578(4) yes
C(6) C(26) 1.476(4) yes
C(7) C(8) 1.487(4) yes
C(8) C(9) 1.302(4) yes
C(9) C(10) 1.467(4) yes
C(10) C(11) 1.389(4) yes
C(10) C(15) 1.389(4) yes
C(11) C(12) 1.371(4) yes
C(12) C(13) 1.360(6) yes
C(13) C(14) 1.370(6) yes
C(14) C(15) 1.375(4) yes
C(20) C(21) 1.397(4) yes
C(20) C(25) 1.370(4) yes
C(21) C(22) 1.387(6) yes
C(22) C(23) 1.347(7) yes
C(23) C(24) 1.366(6) yes
C(24) C(25) 1.396(4) yes
C(26) C(30) 1.340(4) yes
C(29) C(30) 1.421(4) yes
C(29) C(31) 1.479(6) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 21856136
