#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101359.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_2101359
loop_
_publ_author_name
'Toda, F.'
'Tanaka, K.'
'Stein, Z.'
'Goldberg, I.'
_publ_section_title
;
 Structure, solid-state photochemistry and reactivity in asymmetric
 synthesis of 3,4-bis(diphenylmethylene)-N-methylsuccinimide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              856
_journal_page_last               863
_journal_paper_doi               10.1107/S0108768194014540
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C31 H23 N O2'
_chemical_formula_weight         441.53
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.9640(10)
_cell_length_b                   20.181(3)
_cell_length_c                   11.622(3)
_cell_volume                     2337.0(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             928
_cod_data_source_file            hr0011.cif
_cod_data_source_block           hr0011b
_cod_original_formula_sum        'C31 H23 N1 O2'
_cod_database_code               2101359
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 .0 .57570(10) .25 .0405(8)
C2 .0 .6480(2) .25 .0623(14)
C3 .0868(2) .53800(10) .3169(2) .0393(6)
O4 .1714(2) .56330(10) .37800(10) .0537(6)
C5 .0595(2) .46740(10) .2887(2) .0349(6)
C6 .1480(2) .41770(10) .3124(2) .0344(6)
C7 .2536(2) .42300(10) .4021(2) .0368(6)
C8 .3829(2) .40000(10) .3789(2) .0483(7)
C9 .4830(2) .40310(10) .4616(2) .0569(9)
C10 .4547(3) .42760(10) .5696(2) .0568(9)
C11 .3274(2) .44880(10) .5951(2) .0534(8)
C12 .2270(2) .44670(10) .5123(2) .0449(7)
C13 .1515(2) .35500(10) .2451(2) .0363(6)
C14 .1570(2) .35730(10) .1255(2) .0429(7)
C15 .1711(2) .29920(10) .0629(2) .0543(8)
C16 .1776(2) .23900(10) .1178(2) .0600(9)
C17 .1705(2) .23620(10) .2367(2) .0552(9)
C18 .1593(2) .29390(10) .3003(2) .0452(6)
H2a -.0815 .6664 .2077 ?
H2b .0855 .6659 .2132 ?
H2c -.0037 .6619 .3343 ?
H8 .4040 .3789 .2995 ?
H9 .5798 .3864 .4409 ?
H10 .5294 .4293 .6324 ?
H11 .3062 .4673 .6761 ?
H12 .1292 .4634 .5319 ?
H14 .1501 .4022 .0841 ?
H15 .1789 .3031 -.0276 ?
H16 .1868 .1951 .0685 ?
H17 .1722 .1905 .2792 ?
H18 .1593 .2933 .3904 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C3 N1 C3' 113.60(10)
C2 N1 C3 123.2(2)
N1 C3 C5 106.7(2)
N1 C3 O4 121.9(2)
O4 C3 C5 131.2(2)
C3 C5 C6 122.8(2)
C3 C5 C5' 106.2(2)
C5' C5 C6 129.6(2)
C5 C6 C13 122.3(2)
C5 C6 C7 123.2(2)
C7 C6 C13 114.4(2)
C6 C7 C12 122.4(2)
C6 C7 C8 119.6(2)
C8 C7 C12 117.9(2)
C7 C8 C9 121.0(2)
C8 C9 C10 120.0(2)
C9 C10 C11 119.9(2)
C10 C11 C12 120.5(2)
C7 C12 C11 120.7(2)
C6 C13 C18 120.8(2)
C6 C13 C14 119.8(2)
C14 C13 C18 119.2(2)
C13 C14 C15 120.0(2)
C14 C15 C16 120.6(2)
C15 C16 C17 119.80(10)
C16 C17 C18 120.2(2)
C13 C18 C17 120.2(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.459(4)
N1 C3 1.390(2)
C3 O4 1.215(2)
C3 C5 1.487(2)
C5 C5' 1.488(3)
C5 C6 1.364(2)
C6 C7 1.485(3)
C6 C13 1.488(3)
C7 C8 1.396(2)
C7 C12 1.393(3)
C8 C9 1.387(3)
C9 C10 1.378(3)
C10 C11 1.371(3)
C11 C12 1.389(3)
C13 C14 1.392(3)
C13 C18 1.392(3)
C14 C15 1.387(3)
C15 C16 1.374(3)
C16 C17 1.385(3)
C17 C18 1.384(3)
