#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003205
loop_
_publ_author_name
'B. Satish Goud'
'Kaliyamoorthy Panneerselvam'
'David E. Zacharias'
'Gautam R. Desiraju'
_publ_section_title
;
4,6-Dimethyl-2-(4-nitrobenzylidene)-3(2H)-benzofuranone
;
_journal_coeditor_code           KA1091
_journal_issue                   2
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              265
_journal_page_last               267
_journal_paper_doi               10.1107/S0108270194007973
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H13 N O4'
_chemical_formula_weight         295.28
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.46(2)
_cell_angle_beta                 96.88(2)
_cell_angle_gamma                113.43(2)
_cell_formula_units_Z            4
_cell_length_a                   8.1610(10)
_cell_length_b                   8.2220(10)
_cell_length_c                   23.113(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1402.8(3)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_exptl_absorpt_coefficient_mu    0.101
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.249
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_shift/esd_max         -0.477
_cod_database_code               2003205
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
C1A 0.0427(9) 0.0220(8) 0.0071(7) 0.0482(10) 0.0122(8) 0.0418(9)
C2A 0.0524(11) 0.0230(9) -0.0025(8) 0.0536(12) 0.0032(8) 0.0394(9)
C3A 0.0507(11) 0.0212(9) -0.0011(8) 0.0467(11) 0.0019(9) 0.0445(10)
C4A 0.0389(9) 0.0174(8) 0.0031(7) 0.0458(10) 0.0076(8) 0.0415(9)
C5A 0.0434(10) 0.0187(8) -0.0015(8) 0.0483(11) 0.0029(8) 0.0414(9)
C6A 0.0473(10) 0.0190(9) 0.0041(8) 0.0445(10) 0.0059(8) 0.0437(9)
C7A 0.0433(10) 0.0184(8) 0.0009(8) 0.0437(10) 0.0043(8) 0.0446(9)
C8A 0.0426(9) 0.0189(8) 0.0040(7) 0.0414(10) 0.0054(8) 0.0432(9)
C9A 0.0444(10) 0.0199(8) 0.0054(8) 0.0430(10) 0.0064(8) 0.0456(9)
C10A 0.0405(9) 0.0186(8) 0.0093(7) 0.0425(10) 0.0094(8) 0.0407(9)
C11A 0.0437(10) 0.0237(8) 0.0090(8) 0.0494(11) 0.0136(8) 0.0451(9)
C12A 0.0459(10) 0.0257(9) 0.0037(8) 0.0595(12) 0.0112(9) 0.0400(9)
C13A 0.0447(10) 0.0209(9) 0.0049(7) 0.0536(11) 0.0045(8) 0.0399(9)
C14A 0.0486(10) 0.0203(9) 0.0046(8) 0.0427(10) 0.0054(8) 0.0456(10)
C15A 0.0420(9) 0.0212(8) 0.0058(7) 0.0449(10) 0.0096(7) 0.0367(8)
C16A 0.074(2) 0.0371(13) -0.0029(12) 0.0555(13) 0.0133(11) 0.0635(14)
C17A 0.067(2) 0.0259(13) -0.0053(11) 0.069(2) -0.0041(11) 0.0474(12)
N1A 0.0549(10) 0.0298(9) 0.0067(7) 0.0585(11) 0.0164(8) 0.0486(9)
O1A 0.0897(12) 0.0455(9) 0.0086(9) 0.0605(10) 0.0157(8) 0.0669(10)
O2A 0.0967(13) 0.0464(11) -0.0180(9) 0.0805(12) 0.0130(9) 0.0600(9)
O3A 0.0504(7) 0.0238(6) -0.0022(5) 0.0441(7) 0.0065(6) 0.0420(6)
O4A 0.0727(10) 0.0280(8) -0.0073(8) 0.0460(8) -0.0016(7) 0.0633(9)
C1B 0.0485(10) 0.0182(8) 0.0003(7) 0.0395(9) -0.0010(7) 0.0399(9)
C2B 0.0553(11) 0.0234(9) -0.0013(8) 0.0477(11) 0.0069(8) 0.0390(9)
C3B 0.0488(11) 0.0251(9) -0.0015(8) 0.0505(11) 0.0082(8) 0.0441(9)
C4B 0.0496(10) 0.0185(8) -0.0018(7) 0.0364(9) 0.0030(7) 0.0422(9)
C5B 0.0553(11) 0.0273(9) 0.0002(8) 0.0493(11) 0.0100(8) 0.0448(10)
C6B 0.0517(11) 0.0276(9) -0.0018(8) 0.0482(11) 0.0064(8) 0.0480(10)
C7B 0.0482(10) 0.0216(9) -0.0004(8) 0.0428(10) 0.0049(8) 0.0474(10)
C8B 0.0473(10) 0.0206(8) -0.0036(7) 0.0415(10) 0.0005(8) 0.0424(9)
C9B 0.0489(10) 0.0226(8) -0.0024(8) 0.0416(10) 0.0013(8) 0.0436(9)
C10B 0.0453(10) 0.0182(8) -0.0033(7) 0.0347(9) -0.0001(7) 0.0415(9)
C11B 0.0493(10) 0.0201(8) 0.0023(8) 0.0391(9) -0.0003(8) 0.0465(10)
C12B 0.0577(12) 0.0212(9) 0.0049(9) 0.0436(10) 0.0049(8) 0.0446(10)
C13B 0.0551(11) 0.0186(9) -0.0065(8) 0.0402(10) 0.0024(8) 0.0452(10)
C14B 0.0465(11) 0.0225(9) -0.0047(8) 0.0468(11) 0.0014(8) 0.0475(10)
C15B 0.0451(10) 0.0177(8) -0.0013(7) 0.0388(9) -0.0010(7) 0.0410(9)
C16B 0.0555(13) 0.0315(12) 0.0132(11) 0.065(2) 0.0149(13) 0.0667(14)
C17B 0.071(2) 0.0300(13) -0.0095(12) 0.063(2) 0.0145(12) 0.0587(14)
N1B 0.0561(10) 0.0220(8) 0.0060(7) 0.0512(10) 0.0018(8) 0.0481(9)
O1B 0.0596(10) 0.0432(10) 0.0132(8) 0.0944(13) 0.0171(10) 0.0754(11)
O2B 0.0803(12) 0.0385(10) 0.0274(9) 0.0821(12) 0.0287(9) 0.0678(10)
O3B 0.0462(7) 0.0250(6) 0.0028(5) 0.0550(8) 0.0086(6) 0.0447(7)
O4B 0.0577(9) 0.0380(8) 0.0007(7) 0.0690(10) 0.0154(7) 0.0574(8)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1A 1 -0.1246(2) 0.6071(3) -0.18484(8) 0.0428(4)
C2A 1 -0.1726(3) 0.4342(3) -0.20835(8) 0.0490(5)
C3A 1 -0.1143(3) 0.3257(3) -0.17585(9) 0.0478(4)
C4A 1 -0.0081(2) 0.3902(3) -0.12047(8) 0.0422(4)
C5A 1 0.0399(3) 0.5681(3) -0.09862(8) 0.0452(4)
C6A 1 -0.0175(3) 0.6783(3) -0.13061(8) 0.0454(4)
C7A 1 0.0484(3) 0.2678(3) -0.08903(8) 0.0442(4)
C8A 1 0.1578(2) 0.3002(3) -0.03776(8) 0.0421(4)
C9A 1 0.2212(3) 0.1710(3) -0.00981(8) 0.0438(4)
C10A 1 0.3398(2) 0.2757(2) 0.04380(8) 0.0402(4)
C11A 1 0.4428(3) 0.2374(3) 0.08990(8) 0.0440(4)
C12A 1 0.5384(3) 0.3739(3) 0.13482(8) 0.0472(4)
C13A 1 0.5374(3) 0.5434(3) 0.13519(8) 0.0460(4)
C14A 1 0.4370(3) 0.5810(3) 0.08861(8) 0.0453(4)
C15A 1 0.3412(2) 0.4444(3) 0.04496(7) 0.0399(4)
C16A 1 0.4500(4) 0.0581(3) 0.09021(12) 0.0620(6)
C17A 1 0.6420(4) 0.6862(4) 0.18535(11) 0.0637(6)
N1A 1 -0.1931(2) 0.7212(3) -0.21728(7) 0.0516(4)
O1A 1 -0.1571(3) 0.8723(2) -0.19518(7) 0.0676(4)
O2A 1 -0.2876(3) 0.6565(3) -0.26524(7) 0.0783(5)
O3A 1 0.2342(2) 0.4627(2) -0.00340(5) 0.0448(3)
O4A 1 0.1822(2) 0.0182(2) -0.02998(7) 0.0615(4)
H2A 1 -0.2405(32) 0.3951(32) -0.2473(10) 0.060(6)
H3A 1 -0.1433(34) 0.2051(36) -0.1927(11) 0.067(7)
H5A 1 0.1092(30) 0.6128(29) -0.0612(10) 0.050(6)
H6A 1 0.0124(33) 0.7996(35) -0.1146(10) 0.064(7)
H7A 1 0.0103(29) 0.1454(31) -0.1077(9) 0.051(6)
H12A 1 0.6085(27) 0.3464(26) 0.1666(8) 0.041(5)
H14A 1 0.4348(29) 0.6992(31) 0.0880(9) 0.051(6)
H161A 1 0.5137(43) 0.0457(41) 0.1260(14) 0.096(10)
H162A 1 0.3320(56) -0.0443(51) 0.0726(16) 0.119(12)
H163A 1 0.4956(71) 0.0033(66) 0.0580(21) 0.176(19)
H171A 1 0.6727(48) 0.7952(52) 0.1710(15) 0.112(12)
H172A 1 0.5845(51) 0.6675(51) 0.2195(17) 0.125(13)
H173A 1 0.7680(58) 0.6977(52) 0.1991(16) 0.129(13)
C1B 1 0.6165(3) 0.9938(3) 0.31312(8) 0.0434(4)
C2B 1 0.4717(3) 1.0309(3) 0.29125(8) 0.0473(4)
C3B 1 0.3303(3) 0.9921(3) 0.32235(8) 0.0470(4)
C4B 1 0.3318(3) 0.9181(2) 0.37540(8) 0.0433(4)
C5B 1 0.4803(3) 0.8804(3) 0.39568(9) 0.0484(5)
C6B 1 0.6217(3) 0.9174(3) 0.36470(9) 0.0478(5)
C7B 1 0.1792(3) 0.8865(3) 0.40664(8) 0.0459(4)
C8B 1 0.1483(3) 0.8220(3) 0.45776(8) 0.0441(4)
C9B 1 -0.0191(3) 0.7845(3) 0.48448(8) 0.0444(4)
C10B 1 0.0117(2) 0.7074(2) 0.53795(8) 0.0410(4)
C11B 1 -0.0930(3) 0.6403(3) 0.58150(8) 0.0450(4)
C12B 1 -0.0169(3) 0.5748(3) 0.62624(9) 0.0488(4)
C13B 1 0.1535(3) 0.5705(3) 0.62777(8) 0.0485(5)
C14B 1 0.2550(3) 0.6364(3) 0.58373(8) 0.0471(4)
C15B 1 0.1801(3) 0.7036(2) 0.54015(8) 0.0424(4)
C16B 1 -0.2793(3) 0.6343(4) 0.57922(12) 0.0597(6)
C17B 1 0.2243(4) 0.4922(4) 0.67680(12) 0.0648(7)
N1B 1 0.7724(2) 1.0423(2) 0.28230(7) 0.0521(4)
O1B 1 0.8930(2) 0.9957(3) 0.29931(8) 0.0721(5)
O2B 1 0.7767(3) 1.1294(3) 0.24088(8) 0.0727(5)
O3B 1 0.2651(2) 0.7714(2) 0.49296(6) 0.0475(3)
O4B 1 -0.1491(2) 0.8119(2) 0.46372(6) 0.0579(4)
H2B 1 0.4790(32) 1.0937(32) 0.2555(10) 0.062(6)
H3B 1 0.2287(29) 1.0171(28) 0.3072(9) 0.046(5)
H5B 1 0.4836(34) 0.8301(35) 0.4325(11) 0.072(7)
H6B 1 0.7180(34) 0.8934(33) 0.3765(10) 0.062(7)
H7B 1 0.0862(29) 0.9151(28) 0.3885(9) 0.047(5)
H12B 1 -0.0837(29) 0.5306(29) 0.6554(9) 0.047(6)
H14B 1 0.3720(34) 0.6352(32) 0.5839(10) 0.061(7)
H161B 1 -0.2947(45) 0.7234(49) 0.5575(14) 0.105(11)
H162B 1 -0.3740(62) 0.5287(64) 0.5544(19) 0.147(15)
H163B 1 -0.3255(46) 0.6112(46) 0.6126(15) 0.105(11)
H171B 1 0.2029(71) 0.5079(70) 0.7142(22) 0.179(21)
H172B 1 0.1768(55) 0.3731(59) 0.6687(17) 0.129(14)
H173B 1 0.3444(54) 0.5303(48) 0.6798(15) 0.108(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054174