#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/04/2010471.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_2010471
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_name_full               'Acta Crystallographica Section C'
_journal_page_first              265
_journal_page_last               267
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H13 N O4'
_chemical_formula_weight         295.28
_chemical_melting_point          128
_chemical_name_common            aurone
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_temperature    293(2)
_cell_volume                     1402.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.398
_refine_ls_R_factor_obs          0.0576
_refine_ls_wR_factor_obs         0.1494
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2010471
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1A -0.1246(2) 0.6071(3) -0.18484(8) 0.0428(4) Uani d . 1 . C
C2A -0.1726(3) 0.4342(3) -0.20835(8) 0.0490(5) Uani d . 1 . C
C3A -0.1143(3) 0.3257(3) -0.17585(9) 0.0478(4) Uani d . 1 . C
C4A -0.0081(2) 0.3902(3) -0.12047(8) 0.0422(4) Uani d . 1 . C
C5A 0.0399(3) 0.5681(3) -0.09862(8) 0.0452(4) Uani d . 1 . C
C6A -0.0175(3) 0.6783(3) -0.13061(8) 0.0454(4) Uani d . 1 . C
C7A 0.0484(3) 0.2678(3) -0.08903(8) 0.0442(4) Uani d . 1 . C
C8A 0.1578(2) 0.3002(3) -0.03776(8) 0.0421(4) Uani d . 1 . C
C9A 0.2212(3) 0.1710(3) -0.00981(8) 0.0438(4) Uani d . 1 . C
C10A 0.3398(2) 0.2757(2) 0.04380(8) 0.0402(4) Uani d . 1 . C
C11A 0.4428(3) 0.2374(3) 0.08990(8) 0.0440(4) Uani d . 1 . C
C12A 0.5384(3) 0.3739(3) 0.13482(8) 0.0472(4) Uani d . 1 . C
C13A 0.5374(3) 0.5434(3) 0.13519(8) 0.0460(4) Uani d . 1 . C
C14A 0.4370(3) 0.5810(3) 0.08861(8) 0.0453(4) Uani d . 1 . C
C15A 0.3412(2) 0.4444(3) 0.04496(7) 0.0399(4) Uani d . 1 . C
C16A 0.4500(4) 0.0581(3) 0.09021(12) 0.0620(6) Uani d . 1 . C
C17A 0.6420(4) 0.6862(4) 0.18535(11) 0.0637(6) Uani d . 1 . C
N1A -0.1931(2) 0.7212(3) -0.21728(7) 0.0516(4) Uani d . 1 . N
O1A -0.1571(3) 0.8723(2) -0.19518(7) 0.0676(4) Uani d . 1 . O
O2A -0.2876(3) 0.6565(3) -0.26524(7) 0.0783(5) Uani d . 1 . O
O3A 0.2342(2) 0.4627(2) -0.00340(5) 0.0448(3) Uani d . 1 . O
O4A 0.1822(2) 0.0182(2) -0.02998(7) 0.0615(4) Uani d . 1 . O
H2A -0.241(3) 0.395(3) -0.2473(10) 0.060(6) Uiso d . 1 . H
H3A -0.143(3) 0.205(4) -0.1927(11) 0.067(7) Uiso d . 1 . H
H5A 0.109(3) 0.613(3) -0.0612(10) 0.050(6) Uiso d . 1 . H
H6A 0.012(3) 0.800(4) -0.1146(10) 0.064(7) Uiso d . 1 . H
H7A 0.010(3) 0.145(3) -0.1077(9) 0.051(6) Uiso d . 1 . H
H12A 0.609(3) 0.346(3) 0.1666(8) 0.041(5) Uiso d . 1 . H
H14A 0.435(3) 0.699(3) 0.0880(9) 0.051(6) Uiso d . 1 . H
H161A 0.514(4) 0.046(4) 0.1260(14) 0.096(10) Uiso d . 1 . H
H162A 0.332(6) -0.044(5) 0.0726(16) 0.119(12) Uiso d . 1 . H
H163A 0.496(7) 0.003(7) 0.058(2) 0.176(19) Uiso d . 1 . H
H171A 0.673(5) 0.795(5) 0.1710(15) 0.112(12) Uiso d . 1 . H
H172A 0.585(5) 0.668(5) 0.2195(17) 0.125(13) Uiso d . 1 . H
H173A 0.768(6) 0.698(5) 0.1991(16) 0.129(13) Uiso d . 1 . H
C1B 0.6165(3) 0.9938(3) 0.31312(8) 0.0434(4) Uani d . 1 . C
C2B 0.4717(3) 1.0309(3) 0.29125(8) 0.0473(4) Uani d . 1 . C
C3B 0.3303(3) 0.9921(3) 0.32235(8) 0.0470(4) Uani d . 1 . C
C4B 0.3318(3) 0.9181(2) 0.37540(8) 0.0433(4) Uani d . 1 . C
C5B 0.4803(3) 0.8804(3) 0.39568(9) 0.0484(5) Uani d . 1 . C
C6B 0.6217(3) 0.9174(3) 0.36470(9) 0.0478(5) Uani d . 1 . C
C7B 0.1792(3) 0.8865(3) 0.40664(8) 0.0459(4) Uani d . 1 . C
C8B 0.1483(3) 0.8220(3) 0.45776(8) 0.0441(4) Uani d . 1 . C
C9B -0.0191(3) 0.7845(3) 0.48448(8) 0.0444(4) Uani d . 1 . C
C10B 0.0117(2) 0.7074(2) 0.53795(8) 0.0410(4) Uani d . 1 . C
C11B -0.0930(3) 0.6403(3) 0.58150(8) 0.0450(4) Uani d . 1 . C
C12B -0.0169(3) 0.5748(3) 0.62624(9) 0.0488(4) Uani d . 1 . C
C13B 0.1535(3) 0.5705(3) 0.62777(8) 0.0485(5) Uani d . 1 . C
C14B 0.2550(3) 0.6364(3) 0.58373(8) 0.0471(4) Uani d . 1 . C
C15B 0.1801(3) 0.7036(2) 0.54015(8) 0.0424(4) Uani d . 1 . C
C16B -0.2793(3) 0.6343(4) 0.57922(12) 0.0597(6) Uani d . 1 . C
C17B 0.2243(4) 0.4922(4) 0.67680(12) 0.0648(7) Uani d . 1 . C
N1B 0.7724(2) 1.0423(2) 0.28230(7) 0.0521(4) Uani d . 1 . N
O1B 0.8930(2) 0.9957(3) 0.29931(8) 0.0721(5) Uani d . 1 . O
O2B 0.7767(3) 1.1294(3) 0.24088(8) 0.0727(5) Uani d . 1 . O
O3B 0.2651(2) 0.7714(2) 0.49296(6) 0.0475(3) Uani d . 1 . O
O4B -0.1491(2) 0.8119(2) 0.46372(6) 0.0579(4) Uani d . 1 . O
H2B 0.479(3) 1.094(3) 0.2555(10) 0.062(6) Uiso d . 1 . H
H3B 0.229(3) 1.017(3) 0.3072(9) 0.046(5) Uiso d . 1 . H
H5B 0.484(3) 0.830(4) 0.4325(11) 0.072(7) Uiso d . 1 . H
H6B 0.718(3) 0.893(3) 0.3765(10) 0.062(7) Uiso d . 1 . H
H7B 0.086(3) 0.915(3) 0.3885(9) 0.047(5) Uiso d . 1 . H
H12B -0.084(3) 0.531(3) 0.6554(9) 0.047(6) Uiso d . 1 . H
H14B 0.372(3) 0.635(3) 0.5839(10) 0.061(7) Uiso d . 1 . H
H161B -0.295(5) 0.723(5) 0.5575(14) 0.105(11) Uiso d . 1 . H
H162B -0.374(6) 0.529(6) 0.5544(19) 0.147(15) Uiso d . 1 . H
H163B -0.326(5) 0.611(5) 0.6126(15) 0.105(11) Uiso d . 1 . H
H171B 0.203(7) 0.508(7) 0.714(2) 0.18(2) Uiso d . 1 . H
H172B 0.177(6) 0.373(6) 0.6687(17) 0.129(14) Uiso d . 1 . H
H173B 0.344(5) 0.530(5) 0.6798(15) 0.108(12) Uiso d . 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.372(3) ?
C1A C6A . 1.385(3) ?
C1A N1A . 1.469(2) ?
C2A C3A . 1.386(3) ?
C2A H2A . 0.96(2) ?
C3A C4A . 1.399(3) ?
C3A H3A . 0.97(3) ?
C4A C5A . 1.399(3) ?
C4A C7A . 1.460(2) ?
C5A C6A . 1.387(3) ?
C5A H5A . 0.94(2) ?
C6A H6A . 0.97(3) ?
C7A C8A . 1.338(3) ?
C7A H7A . 0.98(2) ?
C8A O3A . 1.377(2) ?
C8A C9A . 1.501(2) ?
C9A O4A . 1.213(2) ?
C9A C10A . 1.461(3) ?
C10A C15A . 1.381(3) ?
C10A C11A . 1.406(2) ?
C11A C12A . 1.384(3) ?
C11A C16A . 1.499(3) ?
C12A C13A . 1.396(3) ?
C12A H12A . 0.97(2) ?
C13A C14A . 1.399(3) ?
C13A C17A . 1.501(3) ?
C14A C15A . 1.366(3) ?
C14A H14A . 0.98(2) ?
C15A O3A . 1.388(2) ?
C16A H161A . 0.96(3) ?
C16A H162A . 1.01(4) ?
C16A H163A . 1.03(5) ?
C17A H171A . 0.92(4) ?
C17A H172A . 0.96(4) ?
C17A H173A . 1.00(4) ?
N1A O1A . 1.219(2) ?
N1A O2A . 1.226(2) ?
C1B C2B . 1.381(3) ?
C1B C6B . 1.384(3) ?
C1B N1B . 1.460(3) ?
C2B C3B . 1.373(3) ?
C2B H2B . 1.00(2) ?
C3B C4B . 1.402(2) ?
C3B H3B . 0.96(2) ?
C4B C5B . 1.402(3) ?
C4B C7B . 1.456(3) ?
C5B C6B . 1.371(3) ?
C5B H5B . 0.97(2) ?
C6B H6B . 0.90(2) ?
C7B C8B . 1.335(3) ?
C7B H7B . 0.94(2) ?
C8B O3B . 1.383(2) ?
C8B C9B . 1.494(3) ?
C9B O4B . 1.220(2) ?
C9B C10B . 1.463(2) ?
C10B C15B . 1.382(3) ?
C10B C11B . 1.395(3) ?
C11B C12B . 1.387(3) ?
C11B C16B . 1.496(3) ?
C12B C13B . 1.401(3) ?
C12B H12B . 0.92(2) ?
C13B C14B . 1.388(3) ?
C13B C17B . 1.503(3) ?
C14B C15B . 1.372(2) ?
C14B H14B . 0.96(3) ?
C15B O3B . 1.389(2) ?
C16B H161B . 0.95(4) ?
C16B H162B . 0.99(5) ?
C16B H163B . 0.90(3) ?
C17B H171B . 0.91(5) ?
C17B H172B . 0.90(4) ?
C17B H173B . 0.89(4) ?
N1B O1B . 1.223(2) ?
N1B O2B . 1.225(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 23682450
