#------------------------------------------------------------------------------
#$Date: 2018-01-31 16:47:42 +0200 (Wed, 31 Jan 2018) $
#$Revision: 205964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/05/2000531.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_2000531
loop_
_publ_author_name
'Maurin, J. K.'
'Paul, I. C.'
'Curtin, D. Y.'
_publ_section_title
;
 Structure of (E)-4-benzoylbutyramide oxime
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1819
_journal_page_last               1821
_journal_paper_doi               10.1107/S0108270192004463
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C11 H14 N2 O2'
_chemical_formula_weight         206.24
_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_Hall           'I 4bw -2c'
_space_group_name_H-M_alt        'I 41 c d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.582(5)
_cell_length_b                   15.582(5)
_cell_length_c                   17.528(5)
_cell_volume                     4256(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.054
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1760
_cod_data_source_file            na1000.cif
_cod_data_source_block           na1000a
_cod_original_cell_volume        4255.8
_cod_database_code               2000531
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x+1/2,z+1/4
3 -x+1/2,-y+1/2,z+1/2
4 y+1/2,-x,z+3/4
5 -x,y,z+1/2
6 -y,-x+1/2,z+3/4
7 x+1/2,-y+1/2,z
8 y+1/2,x,z+1/4
9 x+1/2,y+1/2,z+1/2
10 -y+1/2,x,z+3/4
11 -x,-y,z
12 y,-x+1/2,z+1/4
13 -x+1/2,y+1/2,z
14 -y+1/2,-x,z+1/4
15 x,-y,z+1/2
16 y,x+1/2,z+3/4
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .2764(3) .3003(2) .2519 .034(2)
C2 .2293(3) .2160(2) .2537(4) .035(2)
C3 .1329(3) .2326(2) .2621(4) .034(2)
C4 .0793(3) .1511(2) .2470(4) .038(2)
C5 .1029(2) .0782(3) .2995(4) .032(2)
C6 .0914(3) .0870(3) .3822(3) .031(2)
C7 .0197(3) .1290(3) .4128(4) .043(3)
C8 .0073(3) .1334(3) .4913(4) .050(3)
C9 .0660(3) .0964(3) .5399(4) .043(2)
C10 .1385(3) .0565(3) .5111(4) .043(2)
C11 .1511(3) .0527(3) .4328(3) .035(2)
N1 .1346(2) .0072(3) .2779(3) .038(2)
N2 .3134(3) .3286(3) .3143(3) .038(2)
O1 .1470(2) .0020(2) .1984(3) .051(2)
O2 .2763(2) .3447(2) .1921(3) .040(2)
H(aN) .316(2) .294(2) .351(2) .022(5)
H(bN) .343(2) .382(2) .316(2) .039(5)
H(O) .177(3) -.041(3) .192(3) .061(6)
H2a .2411 .1815 .2013 ?
H2b .2516 .1784 .3015 ?
H3a .1202 .2547 .3194 ?
H3b .1141 .2816 .2218 ?
H4a .0897 .1309 .1888 ?
H4b .0123 .1663 .2551 ?
H7 -.0264 .1583 .3750 ?
H8 -.0484 .1657 .5140 ?
H9 .0555 .0985 .6007 ?
H10 .1850 .0284 .5494 ?
H11 .2083 .0225 .4107 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 N2 119.3(3)
C2 C1 O2 119.9(3)
N2 C1 O2 120.7(4)
C1 C2 C3 109.5(3)
C2 C3 C4 112.1(3)
C3 C4 C5 112.5(4)
C4 C5 C6 120.2(4)
C4 C5 N1 124.7(6)
C6 C5 N1 115.0(5)
C5 C6 C7 121.2(5)
C5 C6 C11 120.8(4)
C7 C6 C11 117.9(5)
C6 C7 C8 120.8(5)
C7 C8 C9 119.9(5)
C8 C9 C10 120.3(6)
C9 C10 C11 119.7(5)
C6 C11 C10 121.3(4)
C5 N1 O1 113.5(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.504(5)
C2 C3 1.532(6)
C3 C4 1.543(6)
C4 C5 1.507(7)
C5 C6 1.468(9)
C6 C7 1.401(7)
C7 C8 1.390(9)
C8 C9 1.377(8)
C9 C10 1.384(7)
C6 C11 1.391(7)
C10 C11 1.388(9)
C5 N1 1.269(6)
C1 N2 1.314(5)
N1 O1 1.410(8)
C1 O2 1.257(5)
