#------------------------------------------------------------------------------
#$Date: 2022-10-03 16:40:12 +0200 (Mon 03 de Oct de 2022) $
#$Revision: 278324 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101041.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_2101041
loop_
_publ_author_name
'Dastidar, P.'
'Guru Row, T. N.'
'Venkatesan, K.'
_publ_section_title
;
 Structural studies of `push--pull' butadienes
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              900
_journal_page_last               905
_journal_paper_doi               10.1107/S0108768193002265
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C11 H16 N2 O2'
_chemical_formula_sum            'C11 H16 N2 O2'
_chemical_formula_weight         208.26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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.
_cell_angle_beta                 92.62(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.679(2)
_cell_length_b                   13.368(2)
_cell_length_c                   11.756(2)
_cell_volume                     1205.5(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.615
_exptl_crystal_density_diffrn    1.14
_exptl_crystal_F_000             448
_cod_data_source_file            li0144.cif
_cod_data_source_block           li0144a
_cod_database_code               2101041
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 -.1536(5) .2695(3) .3503(3) .0679(12)
C2 -.0127(5) .3366(2) .3717(3) .0629(11)
C3 -.0348(4) .4392(2) .3489(3) .0591(10)
C4 .0994(5) .5077(3) .3617(3) .0655(12)
C5 .0766(5) .6087(3) .3454(3) .0615(12)
C6 .3805(6) .6557(4) .3859(5) .0940(19)
C7 .1521(8) .7826(3) .3442(5) .0845(17)
C8 -.2171(6) .4722(4) .3127(5) .0821(16)
C9 .1479(5) .2923(3) .4190(3) .0668(13)
C10 .2878(6) .1401(3) .4710(6) .096(2)
C11 .2499(8) .0320(4) .4627(7) .115(3)
N1 -.2679(5) .2150(3) .3332(3) .0941(15)
N2 .1975(4) .6778(2) .3556(2) .0706(11)
O1 .2769(4) .3356(2) .4539(3) .0914(11)
O2 .1368(3) .1923(2) .4236(2) .0781(10)
H4 .212(5) .485(2) .381(2) ?
H5 -.026(6) .627(3) .324(3) ?
H6A .450(9) .714(6) .370(6) ?
H6B .376(7) .622(4) .452(4) ?
H6C .424(8) .598(5) .330(5) ?
H7A .036(8) .786(4) .313(4) ?
H7B .146(7) .817(4) .408(4) ?
H7C .228(7) .811(4) .296(4) ?
H8A -.300(8) .418(5) .306(5) ?
H8B -.215(10) .505(6) .247(7) ?
H8C -.262(7) .523(5) .353(5) ?
H10A .385(7) .162(3) .424(3) ?
H10B .286(7) .143(4) .557(5) ?
H11A .139(9) .015(5) .513(5) ?
H11B .364(6) -.008(3) .507(4) ?
H11C .240(9) .014(5) .377(6) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 N1 179.8(3)
C1 C2 C9 115.8(3)
C1 C2 C3 119.8(3)
C3 C2 C9 124.2(2)
C2 C3 C8 116.1(3)
C2 C3 C4 122.8(3)
C4 C3 C8 120.9(3)
C3 C4 C5 123.1(3)
C4 C5 N2 126.4(3)
C2 C9 O2 111.5(3)
c2 C9 O1 127.2(3)
O1 C9 O2 121.2(3)
C11 C10 O2 107.1(3)
C6 N2 C7 116.2(3)
C5 N2 C7 120.4(3)
C5 N2 C6 123.2(3)
C9 O2 C10 116.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.419(5)
C1 N1 1.151(5)
C2 C3 1.406(3)
C2 C9 1.455(5)
C3 C4 1.381(4)
C3 C8 1.510(5)
C4 C5 1.373(5)
C5 N2 1.311(4)
C6 N2 1.463(5)
C7 N2 1.448(5)
C9 O1 1.203(4)
C9 O2 1.340(4)
C10 C11 1.476(6)
C10 O2 1.443(5)
C4 H4 .93(3)
C5 H5 .85(4)
C6 H6A .97(8)
C6 H6B .91(5)
C6 H6C 1.07(7)
C7 H7A .95(6)
C7 H7B .89(5)
C7 H7C .91(5)
C8 H8A .97(6)
C8 H8B .89(8)
C8 H8C .91(6)
C10 H10A .99(5)
C10 H10B 1.02(6)
C11 H11A 1.09(7)
C11 H11B 1.13(4)
C11 H11C 1.03(7)
