#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000560.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_2000560
loop_
_publ_author_name
'Lynch, V. M.'
'Corbett, J. W.'
'Martin, S. F.'
'Davis, B. E.'
_publ_section_title
;
 Structure of a chiral intermediate in the synthesis of
 (+)-19-epiajmalicine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1878
_journal_page_last               1880
_journal_paper_doi               10.1107/S0108270192002336
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C22 H26 N2 O5'
_chemical_formula_weight         398.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.463(2)
_cell_length_b                   11.251(3)
_cell_length_c                   18.871(6)
_cell_volume                     2009.2(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.08762
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_F_000             848
_cod_data_source_file            st0565.cif
_cod_data_source_block           st0565a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_database_code               2000560
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,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
N1 .7557(5) .5795(4) .6647(2) .0290(14)
C2 .6899(5) .6815(4) .6837(2) .0235(14)
C3 .5941(5) .7509(4) .6373(2) .0215(14)
N4 .5555(4) .8634(3) .6728(2) .0239(13)
C5 .5287(5) .8563(4) .7495(3) .028(2)
C6 .6658(6) .8184(5) .7867(3) .034(2)
C7 .7243(5) .7105(4) .7523(2) .0261(15)
C8 .8173(5) .6177(4) .7775(2) .028(19)
C9 .8863(6) .5953(6) .8411(3) .038(2)
C10 .9665(6) .4928(6) .8474(3) .041(2)
C11 .9838(6) .4144(6) .7896(3) .042(2)
C12 .9195(6) .4360(5) .7262(3) .037(2)
C13 .8350(5) .5362(5) .7201(3) .0304(15)
C14 .6608(6) .7821(5) .5662(3) .028(2)
C15 .5551(6) .8517(4) .5198(3) .027(2)
C16 .5073(5) .9631(5) .5593(3) .027(2)
C17 .4484(5) .9273(4) .6326(3) .026(2)
C18 .6127(6) .8751(5) .4442(3) .033(2)
C19 .7219(6) .9732(5) .4438(3) .034(2)
O19 .6949(4) 1.0759(3) .4342(2) .0495(13)
C20 .9621(7) 1.0191(6) .4598(4) .045(2)
O20 .8509(4) .9312(3) .4568(2) .0377(12)
C21 .3979(6) 1.0308(5) .5193(2) .028(2)
O21 .3037(4) .9829(3) .4872(2) .0377(12)
C22 .4082(7) .1644(5) .5202(3) .044(2)
C23 .4105(6) .7762(5) .7765(3) .039(2)
O23 .3802(4) .7684(4) .8382(2) .058(2)
C24 .2352(7) .6400(5) .7538(4) .056(2)
O24 .3440(4) .7170(3) .7263(2) .0416(13)
H1 .756(5) .552(4) .631(3) .02(2)
H3 .517(4) .706(3) .628(2) .007(10)
H5 .498(5) .945(3) .765(2) .012(11)
H6A .728(5) .887(4) .786(2) .021(12)
H6B .645(5) .812(4) .837(3) .027(13)
H9 .875(4) .643(3) .876(2) .010(12)
H10 1.009(5) .483(4) .892(3) .031(13)
H11 1.049(5) .361(4) .800(2) .021(12)
H12A .936(4) .386(4) .687(2) .016(11)
H14A .691(4) .727(4) .539(2) .002(10)
H14B .752(6) .839(5) .573(3) .06(2)
H15 .471(5) .803(4) .515(2) .025(12)
H16 .583(5) 1.004(4) .564(2) .007(11)
H17A .420(4) 1.004(4) .659(2) .010(10)
H17B .362(5) .884(4) .626(2) .014(11)
H18A .650(5) .792(4) .424(2) .031(13)
H18B .538(5) .895(4) .417(2) .018(12)
H20A 1.037(7) .983(6) .479(3) .06(2)
H20B .928(6) 1.099(5) .493(3) .05(2)
H20C .973(6) 1.048(5) .413(3) .06(2)
H22A .3327 1.1963 .4920 .12(3)
H22B .3998 1.1931 .5680 .13(3)
H22C .4973 1.1891 .5008 .11(3)
H24A .1886 .5988 .7159 .073
H24B .2765 .5832 .7856 .073
H24C .1677 .6877 .7790 .073
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C2 N1 1.354(6)
C13 N1 1.377(7)
C3 C2 1.483(6)
C7 C2 1.374(6)
N4 C3 1.477(6)
C14 C3 1.524(7)
C5 N4 1.472(6)
C17 N4 1.456(6)
C6 C5 1.536(8)
C23 C5 1.523(7)
C7 C6 1.484(7)
C8 C7 1.445(7)
C9 C8 1.388(7)
C13 C8 1.430(7)
C10 C9 1.386(9)
C11 C10 1.412(8)
C12 C11 1.364(8)
C13 C12 1.386(8)
C15 C14 1.543(7)
C16 C15 1.527(7)
C18 C15 1.549(7)
C17 C16 1.545(7)
C21 C16 1.490(7)
C19 C18 1.511(8)
O19 C19 1.197(7)
O20 C19 1.332(6)
O20 C20 1.445(7)
O21 C21 1.205(6)
C22 C21 1.507(7)
O23 C23 1.202(7)
O24 C23 1.319(7)
O24 C24 1.443(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053400