#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$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_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
