#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/06/4020602.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_4020602
loop_
_publ_author_name
'Yanmei Dong'
'Rui Li'
'Jun Lu'
'Xuenong Xu'
'Xinyan Wang'
'Yuefei Hu'
_publ_section_title
;
 An Efficient Kinetic Resolution of Racemic Betti
 Base Based on an Enantioselective N,O-Deketalization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8617
_journal_page_last               8620
_journal_paper_doi               10.1021/jo051328j
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_formula_sum            'C21 H23 N O8'
_chemical_formula_weight         417.40
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 90.00(4)
_cell_angle_gamma                90.00(4)
_cell_formula_units_Z            2
_cell_length_a                   7.687(7)
_cell_length_b                   7.876(2)
_cell_length_c                   16.673(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1009.4(10)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.373
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020602
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3742(3) 0.3818(4) 0.22516(15) 0.0429(6) Uani 1 1 d D . .
H1A H 0.309(6) 0.313(6) 0.204(3) 0.074(17) Uiso 1 1 d D . .
O2 O 0.8016(3) 0.1180(3) 0.05893(13) 0.0325(5) Uani 1 1 d . . .
H2A H 0.8398 0.0231 0.0688 0.039 Uiso 1 1 calc R . .
O3 O 0.4745(3) 0.2395(4) 0.05215(15) 0.0448(7) Uani 1 1 d . . .
O4 O 0.4486(3) 0.1710(4) -0.07676(14) 0.0403(7) Uani 1 1 d . . .
H4A H 0.3477 0.2018 -0.0702 0.048 Uiso 1 1 calc R . .
O5 O 0.8036(3) 0.4028(3) -0.05873(14) 0.0357(6) Uani 1 1 d . . .
H5A H 0.8503 0.4232 -0.0156 0.043 Uiso 1 1 calc R . .
O6 O 1.0333(3) 0.0123(3) -0.08620(14) 0.0320(5) Uani 1 1 d . . .
O7 O 1.1275(3) 0.2757(4) -0.06777(16) 0.0411(6) Uani 1 1 d . . .
O8 O 0.1200(3) 0.2132(5) 0.15757(17) 0.0483(7) Uani 1 1 d D . .
H8A H 0.098(6) 0.290(4) 0.125(2) 0.064(16) Uiso 1 1 d D . .
H8B H 0.145(9) 0.112(3) 0.148(3) 0.11(3) Uiso 1 1 d D . .
N1 N 0.6980(3) 0.3757(4) 0.17332(14) 0.0328(6) Uani 1 1 d . . .
H3A H 0.7813 0.4208 0.1429 0.049 Uiso 1 1 calc R . .
H3B H 0.5971 0.4262 0.1626 0.049 Uiso 1 1 calc R . .
H3C H 0.6894 0.2652 0.1629 0.049 Uiso 1 1 calc R . .
C1 C 0.5953(7) 0.1217(7) 0.5183(3) 0.0665(14) Uani 1 1 d . . .
H1 H 0.5179 0.0615 0.5504 0.080 Uiso 1 1 calc R . .
C2 C 0.7601(7) 0.1510(8) 0.5449(3) 0.0738(16) Uani 1 1 d . . .
H2 H 0.7944 0.1110 0.5949 0.089 Uiso 1 1 calc R . .
C3 C 0.8760(6) 0.2397(7) 0.4979(2) 0.0622(13) Uani 1 1 d . . .
H3 H 0.9877 0.2607 0.5169 0.075 Uiso 1 1 calc R . .
C4 C 0.8290(5) 0.2972(6) 0.4237(2) 0.0449(9) Uani 1 1 d . . .
H4 H 0.9096 0.3560 0.3928 0.054 Uiso 1 1 calc R . .
C5 C 0.6043(4) 0.3260(4) 0.31523(19) 0.0291(7) Uani 1 1 d . . .
C6 C 0.4328(4) 0.3087(5) 0.2938(2) 0.0356(8) Uani 1 1 d . . .
C7 C 0.3162(5) 0.2204(6) 0.3443(2) 0.0468(10) Uani 1 1 d . . .
H7 H 0.2012 0.2065 0.3284 0.056 Uiso 1 1 calc R . .
C8 C 0.3686(5) 0.1562(7) 0.4148(2) 0.0545(11) Uani 1 1 d . . .
H8 H 0.2908 0.0941 0.4458 0.065 Uiso 1 1 calc R . .
C9 C 0.6605(4) 0.2692(5) 0.39317(19) 0.0345(8) Uani 1 1 d . . .
C10 C 0.5405(5) 0.1815(5) 0.4428(2) 0.0439(9) Uani 1 1 d . . .
C11 C 0.7420(4) 0.4007(5) 0.25957(18) 0.0289(7) Uani 1 1 d . . .
H11 H 0.8502 0.3383 0.2696 0.035 Uiso 1 1 calc R . .
C12 C 0.7812(4) 0.5862(5) 0.27309(19) 0.0319(8) Uani 1 1 d . . .
C13 C 0.9523(5) 0.6425(6) 0.2730(2) 0.0405(9) Uani 1 1 d . . .
H13 H 1.0423 0.5645 0.2670 0.049 Uiso 1 1 calc R . .
C14 C 0.9907(6) 0.8123(6) 0.2816(3) 0.0592(12) Uani 1 1 d . . .
H14 H 1.1057 0.8488 0.2814 0.071 Uiso 1 1 calc R . .
C15 C 0.8592(8) 0.9263(7) 0.2904(4) 0.0810(17) Uani 1 1 d . . .
H15 H 0.8849 1.0411 0.2960 0.097 Uiso 1 1 calc R . .
C16 C 0.6888(7) 0.8741(8) 0.2912(4) 0.0829(17) Uani 1 1 d . . .
H16 H 0.5999 0.9530 0.2975 0.100 Uiso 1 1 calc R . .
C17 C 0.6504(6) 0.7046(6) 0.2827(3) 0.0563(11) Uani 1 1 d . . .
H17 H 0.5349 0.6693 0.2833 0.068 Uiso 1 1 calc R . .
C18 C 0.5335(4) 0.1833(5) -0.0087(2) 0.0311(8) Uani 1 1 d . . .
C19 C 0.7190(4) 0.1168(5) -0.01688(18) 0.0283(7) Uani 1 1 d . . .
H19 H 0.7158 0.0002 -0.0374 0.034 Uiso 1 1 calc R . .
C20 C 0.8195(3) 0.2293(4) -0.07600(19) 0.0269(7) Uani 1 1 d . . .
H20 H 0.7709 0.2101 -0.1296 0.032 Uiso 1 1 calc R . .
C21 C 1.0091(4) 0.1681(4) -0.07702(18) 0.0260(7) Uani 1 1 d . . .
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
O1 C6 1.359(5) . ?
O1 H1A 0.819(11) . ?
O2 C19 1.415(4) . ?
O2 H2A 0.8200 . ?
O3 C18 1.196(4) . ?
O4 C18 1.312(4) . ?
O4 H4A 0.8200 . ?
O5 C20 1.402(5) . ?
O5 H5A 0.8200 . ?
O6 C21 1.251(4) . ?
O7 C21 1.253(4) . ?
O8 H8A 0.832(10) . ?
O8 H8B 0.837(10) . ?
N1 C11 1.490(4) . ?
N1 H3A 0.8900 . ?
N1 H3B 0.8900 . ?
N1 H3C 0.8900 . ?
C1 C2 1.362(7) . ?
C1 C10 1.408(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(6) . ?
C3 H3 0.9300 . ?
C4 C9 1.409(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(5) . ?
C5 C9 1.441(5) . ?
C5 C11 1.526(4) . ?
C6 C7 1.412(5) . ?
C7 C8 1.342(6) . ?
C7 H7 0.9300 . ?
C8 C10 1.415(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.419(5) . ?
C11 C12 1.508(5) . ?
C11 H11 0.9800 . ?
C12 C17 1.381(6) . ?
C12 C13 1.389(5) . ?
C13 C14 1.378(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.360(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.526(4) . ?
C19 C20 1.534(5) . ?
C19 H19 0.9800 . ?
C20 C21 1.535(4) . ?
C20 H20 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21176363
