#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:58:33 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202018 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101068.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_8101068
loop_
_publ_author_name
'Aydın, Abdullah'
'Arıcı, Cengiz'
'Önkol, Tijen'
'Akkoc, Yasemin'
'Sahin, M. Fethi'
_publ_section_title
;
Crystal structure of 6-benzoyl-2-benzoxazolinone-3-propionitril, 
C₁₇H₁₂N₂O₃
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              527
_journal_page_last               528
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C17 H12 N2 O3'
_chemical_formula_sum            'C17 H12 N2 O3'
_chemical_formula_weight         292.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.347(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6605(12)
_cell_length_b                   7.2010(11)
_cell_length_c                   18.6507(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1425.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.362
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7219(3) 0.1444(4) 0.96174(17) 0.0714(9) Uani 1 d . . .
C2 C 0.6203(3) 0.2486(4) 1.05415(15) 0.0653(8) Uani 1 d . . .
C3 C 0.5340(3) 0.2285(3) 0.99468(14) 0.0634(8) Uani 1 d . . .
C4 C 0.5829(3) 0.3112(4) 1.11817(15) 0.0725(9) Uani 1 d . . .
H4 H 0.6400 0.3274 1.1585 0.087 Uiso 1 calc R . .
C5 C 0.4546(3) 0.3496(4) 1.11996(16) 0.0719(9) Uani 1 d . . .
H5 H 0.4264 0.3929 1.1626 0.086 Uiso 1 calc R . .
C6 C 0.3677(3) 0.3257(4) 1.06044(15) 0.0656(9) Uani 1 d . . .
C7 C 0.4092(3) 0.2666(3) 0.99470(15) 0.0649(8) Uani 1 d . . .
H7 H 0.3540 0.2543 0.9533 0.078 Uiso 1 calc R . .
C8 C 0.2313(3) 0.3657(4) 1.06182(16) 0.0715(9) Uani 1 d . . .
C9 C 0.1735(2) 0.3809(4) 1.13156(15) 0.0670(9) Uani 1 d . . .
C10 C 0.2068(3) 0.2622(4) 1.18919(16) 0.0746(9) Uani 1 d . . .
H10 H 0.2704 0.1750 1.1859 0.090 Uiso 1 calc R . .
C11 C 0.1461(3) 0.2737(5) 1.25082(18) 0.0837(10) Uani 1 d . . .
H11 H 0.1692 0.1948 1.2893 0.100 Uiso 1 calc R . .
C12 C 0.0510(3) 0.4018(5) 1.25601(17) 0.0852(10) Uani 1 d . . .
H12 H 0.0095 0.4083 1.2976 0.102 Uiso 1 calc R . .
C13 C 0.0182(3) 0.5186(5) 1.19988(18) 0.0833(10) Uani 1 d . . .
H13 H -0.0454 0.6056 1.2036 0.100 Uiso 1 calc R . .
C14 C 0.0783(3) 0.5091(4) 1.13772(16) 0.0749(9) Uani 1 d . . .
H14 H 0.0548 0.5892 1.0997 0.090 Uiso 1 calc R . .
C15 C 0.8582(3) 0.2060(5) 1.07267(18) 0.0836(10) Uani 1 d . . .
H15A H 0.8543 0.2946 1.1116 0.100 Uiso 1 calc R . .
H15B H 0.9184 0.2525 1.0411 0.100 Uiso 1 calc R . .
C16 C 0.9045(3) 0.0223(5) 1.10374(18) 0.0919(11) Uani 1 d . . .
H16A H 0.9036 -0.0687 1.0653 0.110 Uiso 1 calc R . .
H16B H 0.9910 0.0360 1.1244 0.110 Uiso 1 calc R . .
C17 C 0.8282(4) -0.0453(6) 1.1588(2) 0.1017(12) Uani 1 d . . .
O1 O 0.59640(19) 0.1653(2) 0.93707(10) 0.0712(7) Uani 1 d . . .
O2 O 0.7999(2) 0.0914(3) 0.92427(12) 0.0888(8) Uani 1 d . . .
O3 O 0.1646(2) 0.3867(4) 1.00523(12) 0.0945(8) Uani 1 d . . .
N1 N 0.7356(2) 0.1944(3) 1.03274(13) 0.0700(8) Uani 1 d . . .
N2 N 0.7662(4) -0.0971(7) 1.2013(2) 0.1426(16) Uani 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.197(3) . ?
C1 N1 1.367(4) . ?
C1 O1 1.382(4) . ?
C2 C4 1.370(4) . ?
C2 C3 1.381(4) . ?
C2 N1 1.384(4) . ?
C3 C7 1.358(4) . ?
C3 O1 1.392(3) . ?
C4 C5 1.399(4) . ?
C5 C6 1.389(4) . ?
C6 C7 1.408(4) . ?
C6 C8 1.485(4) . ?
C8 O3 1.226(3) . ?
C8 C9 1.494(4) . ?
C9 C14 1.384(4) . ?
C9 C10 1.393(4) . ?
C10 C11 1.373(5) . ?
C11 C12 1.380(5) . ?
C12 C13 1.363(5) . ?
C13 C14 1.378(4) . ?
C15 N1 1.445(4) . ?
C15 C16 1.509(5) . ?
C16 C17 1.452(5) . ?
C17 N2 1.141(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4416615
