#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000927.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_2000927
loop_
_publ_author_name
'Ribár, B.'
'Radivojević, P.'
'Gašić, O.'
'Kanyó, I.'
'Golič, L.'
_publ_section_title
;
 Structure of isocorypalmine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              944
_journal_page_last               945
_journal_paper_doi               10.1107/S0108270191011575
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C20 H23 N1 O4'
_chemical_formula_sum            'C20 H23 N O4'
_chemical_formula_weight         341.41
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 32'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.1310(10)
_cell_length_b                   10.1310(10)
_cell_length_c                   14.913(3)
_cell_volume                     1325.6(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.083
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             546
_cod_data_source_file            ka0008.cif
_cod_data_source_block           ka0008a
_cod_original_cell_volume        1325.5(6)
_cod_original_formula_sum        'C20 H23 N1 O4'
_cod_database_code               2000927
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .6680(3) .7947(3) .2941(2) .0450(10)
C2 .7445(3) .7133(3) .2815(2) .0440(10)
C3 .7563(4) .6605(5) .1882(2) .0570(10)
C4 .7769(4) .5236(4) .1940(2) .0540(10)
C5 .9438(3) .4354(3) .2452(2) .0470(10)
C6 1.0751(3) .4638(3) .3052(2) .0410(10)
C7 1.1466(3) .3786(3) .2922(2) .0460(10)
C8 1.2710(3) .4045(3) .3446(2) .0510(10)
C9 1.3212(3) .5131(3) .4108(2) .0510(10)
C10 1.2471(3) .5951(3) .4259(2) .0460(10)
C11 1.1236(3) .5722(3) .3740(2) .0410(10)
C12 1.0398(3) .6580(3) .3919(2) .0430(10)
C13 .8841(3) .5839(3) .3457(2) .0410(10)
C14 .8058(3) .6776(3) .3547(2) .0420(10)
C15 .7885(3) .7249(3) .4403(2) .0430(10)
C16 .7134(3) .8050(3) .4528(2) .0430(10)
C17 .6524(3) .8413(3) .3782(2) .0440(10)
C18 .4947(5) .9382(5) .3250(3) .0650(10)
C19 1.0078(6) .1168(4) .2521(4) .0860(10)
C20 1.4366(6) .3116(7) .3886(4) .093(2)
N .9100(2) .5600(2) .2504(2) .0420(10)
O1 .6955(3) .8426(3) .5379(2) .0570(10)
O2 .5769(2) .9195(2) .39700(10) .0550(10)
O3 1.0944(3) .2725(2) .2232(2) .0590(10)
O4 1.3361(3) .3168(3) .3234(2) .0730(10)
H1 .626(3) .814(2) .243(2) .036(7)
H3A .845(4) .748(4) .151(2) .069(10)
H3B .671(4) .639(4) .156(2) .067(10)
H4A .791(4) .489(4) .131(2) .067(10)
H4B .683(4) .426(4) .216(2) .054(9)
H5A .846(3) .330(3) .263(2) .040(7)
H5B .967(3) .423(4) .180(2) .058(9)
H9 1.411(3) .540(3) .447(2) .049(8)
H10 1.280(3) .674(3) .471(2) .047(8)
H12A 1.103(3) .769(3) .374(2) .045(7)
H12B 1.023(3) .662(4) .458(2) .056(9)
H13 .813(3) .479(3) .375(2) .040(7)
H15 .822(3) .690(3) .490(2) .046(8)
H18A .431(4) .976(4) .352(2) .064(10)
H18B .423(4) .842(4) .293(3) .070(11)
H18C .572(5) 1.018(5) .277(3) .097(14)
H19A .982(5) .049(9) .194(3) .117(17)
H19B .913(6) .094(6) .273(3) .124(19)
H19C 1.076(7) .075(6) .292(4) .15(2)
H20A 1.480(5) .240(6) .349(3) .121(16)
H20B 1.358(7) .262(7) .448(4) .16(2)
H20C 1.543(7) .446(8) .392(4) .18(2)
H .665(4) .90(4) .538(2) .046(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.398(5)
C1 C17 1.377(4)
C2 C3 1.517(5)
C2 C14 1.390(5)
C3 C4 1.505(7)
C4 N 1.471(4)
C5 C6 1.507(4)
C5 N 1.466(4)
C6 C7 1.390(5)
C6 C11 1.400(4)
C7 C8 1.392(4)
C7 O3 1.388(4)
C8 C9 1.373(4)
C8 O4 1.382(5)
C9 C10 1.389(5)
C10 C11 1.389(4)
C11 C12 1.512(5)
C12 C13 1.531(4)
C13 C14 1.517(5)
C13 N 1.487(4)
C14 C15 1.405(4)
C15 C16 1.375(5)
C16 C17 1.408(5)
C16 O1 1.363(4)
C17 O2 1.377(4)
C18 O2 1.428(5)
C19 O3 1.435(4)
C20 O4 1.428(7)
