#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/07/8100786.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_8100786
loop_
_publ_author_name
'Polamo, Mika'
'Hämäläinen, Markku'
_publ_section_title
;
Crystal structure of 2-[2,6-bis(1-methylethyl)phenyl]-2,3-dihydro-
1H-isoindol-1-one, C₂₀H₂₃NO, at 193K
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              561
_journal_page_last               562
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C20 H23 N O'
_chemical_formula_structural     'C20 H23 N O'
_chemical_formula_sum            'C20 H23 N O'
_chemical_formula_weight         293.39
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.402(4)
_cell_length_b                   14.897(3)
_cell_length_c                   12.318(3)
_cell_measurement_temperature    193(2)
_cell_volume                     3363.5(11)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.159
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H23 N1 O1'
_cod_database_code               8100786
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.21354(7) -0.02913(9) 0.07508(10) 0.0337(3) Uani 1 8 f d . . .
C2 C 0.18493(9) 0.03963(10) 0.12981(12) 0.0324(4) Uani 1 8 f d . . .
C3 C 0.12135(8) 0.07281(10) 0.05833(12) 0.0324(4) Uani 1 8 f d . . .
C4 C 0.11419(9) 0.02107(11) -0.03539(13) 0.0346(4) Uani 1 8 f d . . .
C5 C 0.17330(9) -0.04807(12) -0.03077(13) 0.0385(4) Uani 1 8 f d . . .
H5A H 0.1533 -0.1084 -0.0331 0.046 Uiso 1 8 f calc R . .
H5B H 0.2041 -0.0406 -0.0901 0.046 Uiso 1 8 f calc R . .
C6 C 0.07416(9) 0.14267(12) 0.07447(14) 0.0406(4) Uani 1 8 f d . . .
H6A H 0.0793 0.1768 0.1379 0.049 Uiso 1 8 f calc R . .
C7 C 0.01896(9) 0.16039(12) -0.00645(15) 0.0441(4) Uani 1 8 f d . . .
H7A H -0.0132 0.2075 0.0020 0.053 Uiso 1 8 f calc R . .
C8 C 0.01132(9) 0.10813(13) -0.10051(14) 0.0446(4) Uani 1 8 f d . . .
H8A H -0.0264 0.1205 -0.1538 0.054 Uiso 1 8 f calc R . .
C9 C 0.05865(10) 0.03836(12) -0.11604(14) 0.0425(4) Uani 1 8 f d . . .
H9A H 0.0534 0.0038 -0.1791 0.051 Uiso 1 8 f calc R . .
O10 O 0.20808(7) 0.06766(8) 0.21973(9) 0.0447(4) Uani 1 8 f d . . .
C11 C 0.27735(9) -0.08039(11) 0.11159(12) 0.0334(4) Uani 1 8 f d . . .
C12 C 0.26837(9) -0.16141(11) 0.16603(12) 0.0349(4) Uani 1 8 f d . . .
C13 C 0.32978(9) -0.21492(12) 0.19024(13) 0.0393(4) Uani 1 8 f d . . .
H13A H 0.3251 -0.2701 0.2242 0.047 Uiso 1 8 f calc R . .
C14 C 0.39741(9) -0.18672(12) 0.16434(13) 0.0416(4) Uani 1 8 f d . . .
H14A H 0.4379 -0.2233 0.1805 0.050 Uiso 1 8 f calc R . .
C15 C 0.40578(9) -0.10475(13) 0.11464(15) 0.0438(4) Uani 1 8 f d . . .
H15A H 0.4520 -0.0860 0.0996 0.053 Uiso 1 8 f calc R . .
C16 C 0.34580(9) -0.04975(12) 0.08673(14) 0.0391(4) Uani 1 8 f d . . .
C17 C 0.19507(9) -0.19044(12) 0.20174(14) 0.0424(4) Uani 1 8 f d . . .
H17A H 0.1598 -0.1424 0.1830 0.051 Uiso 1 8 f calc R . .
C18 C 0.20062(11) -0.20347(15) 0.32623(16) 0.0563(5) Uani 1 8 f d . . .
H18A H 0.2182 -0.1492 0.3614 0.084 Uiso 1 8 f calc R . .
H18B H 0.2338 -0.2517 0.3462 0.084 Uiso 1 8 f calc R . .
H18C H 0.1533 -0.2177 0.3487 0.084 Uiso 1 8 f calc R . .
C19 C 0.16736(11) -0.27569(14) 0.14340(17) 0.0552(5) Uani 1 8 f d . . .
H19A H 0.1644 -0.2663 0.0660 0.083 Uiso 1 8 f calc R . .
H19B H 0.1199 -0.2903 0.1649 0.083 Uiso 1 8 f calc R . .
H19C H 0.2004 -0.3242 0.1626 0.083 Uiso 1 8 f calc R . .
C20 C 0.35559(11) 0.03982(13) 0.03087(17) 0.0510(5) Uani 1 8 f d . . .
H20A H 0.3094 0.0726 0.0306 0.061 Uiso 1 8 f calc R . .
C21 C 0.41425(13) 0.09640(15) 0.0928(2) 0.0716(7) Uani 1 8 f d . . .
H21A H 0.4028 0.1036 0.1669 0.107 Uiso 1 8 f calc R . .
H21B H 0.4163 0.1543 0.0590 0.107 Uiso 1 8 f calc R . .
H21C H 0.4606 0.0671 0.0918 0.107 Uiso 1 8 f calc R . .
C22 C 0.37192(13) 0.02690(16) -0.08811(18) 0.0654(6) Uani 1 8 f d . . .
H22A H 0.3778 0.0845 -0.1212 0.098 Uiso 1 8 f calc R . .
H22B H 0.3322 -0.0045 -0.1270 0.098 Uiso 1 8 f calc R . .
H22C H 0.4159 -0.0073 -0.0905 0.098 Uiso 1 8 f calc R . .
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
N1 C2 1.358(2) . ?
N1 C11 1.439(2) . ?
N1 C5 1.469(2) . ?
C2 O10 1.2242(19) . ?
C2 C3 1.485(2) . ?
C3 C6 1.381(2) . ?
C3 C4 1.385(2) . ?
C4 C9 1.385(2) . ?
C4 C5 1.495(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.384(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.393(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.380(3) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C11 C12 1.398(2) . ?
C11 C16 1.399(2) . ?
C12 C13 1.393(2) . ?
C12 C17 1.518(2) . ?
C13 C14 1.378(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.381(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.393(2) . ?
C15 H15A 0.9300 . ?
C16 C20 1.519(3) . ?
C17 C19 1.525(3) . ?
C17 C18 1.540(3) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.521(3) . ?
C20 C22 1.534(3) . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 1038279
