#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/72/2007297.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_2007297
loop_
_publ_author_name
'Hommer, Herbert'
'Dom\'inguez, Zaira'
'Gordillo, B\'arbara'
_publ_section_title
;
(4S,6S,11R)-(+)-2-N-Benzylmethylamino-4,6-dimethyl-1,3,2-dioxa-
phosphorinane
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              832
_journal_page_last               834
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C13 H20 N O2 P S'
_chemical_formula_sum            'C13 H20 N O2 P S'
_chemical_formula_weight         285.33
_chemical_melting_point          361.1(10)
_chemical_name_common
;
(2R,4S,6S)-(+)-2-N-benzylmethyl-amino-2-thio-4,6-
dimethyl-1,3,2-dioxaphosphorinane
;
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2" '
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.9210(10)
_cell_length_b                   9.9210(10)
_cell_length_c                   26.880(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2291.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.24
_refine_ls_R_factor_obs          .037
_refine_ls_wR_factor_obs         .106
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '87-89\%C' was changed to '361.1(10)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2007297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P2 .0483(6) .0464(6) .0388(4) .0192(5) .0013(4) -.0027(4)
S9 .0601(7) .0644(7) .0533(5) .0208(6) .0162(5) .0049(5)
N10 .046(2) .068(2) .042(2) .027(2) .0062(15) .005(2)
O1 .055(2) .053(2) .0524(13) .0262(15) -.0067(12) -.0067(12)
O3 .059(2) .048(2) .0485(13) .0202(14) -.0045(13) -.0045(13)
C4 .061(3) .058(3) .048(2) .017(2) -.013(2) -.006(2)
C5 .044(2) .063(3) .060(2) .020(2) -.006(2) .004(2)
C6 .052(2) .052(2) .050(2) .022(2) -.002(2) .006(2)
C7 .095(4) .098(4) .042(2) .044(3) -.014(2) -.008(2)
C8 .069(3) .068(3) .089(3) .039(3) -.005(3) -.005(3)
C11 .049(2) .066(3) .045(2) .030(2) .001(2) .006(2)
C12 .093(4) .062(3) .064(3) .033(3) .012(3) .004(2)
C13 .057(2) .053(2) .047(2) .031(2) .012(2) .014(2)
C14 .064(3) .077(3) .053(2) .029(2) .004(2) .002(2)
C15 .089(4) .079(4) .059(3) .012(3) .004(3) -.004(3)
C16 .158(7) .065(3) .064(3) .045(4) .027(4) -.001(3)
C17 .159(7) .120(6) .077(3) .104(6) .049(4) .018(4)
C18 .092(4) .113(5) .071(3) .074(4) .019(3) .012(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
P2 -.00522(12) .71065(12) .01895(3) .0465(3) Uani d . 1 . P
S9 -.18699(14) .61719(14) .06111(4) .0639(3) Uani d . 1 . S
N10 -.0355(4) .7715(4) -.03305(11) .0522(8) Uani d . 1 . N
H10 -.115(6) .769(6) -.0367(16) .078 Uiso d . 1 . H
O1 .0592(3) .5995(3) .00250(9) .0535(7) Uani d . 1 . O
O3 .1430(3) .8568(3) .04171(9) .0547(7) Uani d . 1 . O
C4 .2561(5) .8417(5) .07329(13) .0615(11) Uani d . 1 . C
H4A .3498 .9447 .07540 .092 Uiso calc R 1 . H
C5 .3012(5) .7346(5) .0483(2) .0587(11) Uani d . 1 . C
H5A .3705 .7197 .0701 .088 Uiso calc R 1 . H
H5B .3585 .7842 .0182 .088 Uiso calc R 1 . H
C6 .1646(5) .5766(5) .03493(13) .0529(10) Uani d . 1 . C
H6A .1095 .5222 .06528 .079 Uiso calc R 1 . H
C7 .1915(6) .7942(6) .12595(13) .080(2) Uani d . 1 . C
H7A .1586 .8642 .1381 .121 Uiso calc R 1 . H
H7B .2709 .7983 .1474 .121 Uiso calc R 1 . H
H7C .1043 .6901 .1255 .121 Uiso calc R 1 . H
C8 .2123(6) .4762(6) .0061(2) .0732(13) Uani d . 1 . C
H8A .1223 .3764 -.0002 .110 Uiso calc R 1 . H
H8B .2866 .4627 .0251 .110 Uiso calc R 1 . H
H8C .2581 .5257 -.0250 .110 Uiso calc R 1 . H
C11 .0852(5) .8530(5) -.07163(13) .0531(10) Uani d . 1 . C
H11 .179(6) .867(6) -.0579(16) .080 Uiso d . 1 . H
C12 .1017(6) 1.0093(6) -.0836(2) .0755(14) Uani d . 1 . C
H12A .1844 1.0628 -.1072 .113 Uiso calc R 1 . H
H12B .1252 1.0700 -.0538 .113 Uiso calc R 1 . H
H12C .0061 .9944 -.0976 .113 Uiso calc R 1 . H
C13 .0517(5) .7544(5) -.11794(12) .0507(9) Uani d . 1 . C
C14 -.0877(5) .6966(6) -.14306(15) .0676(13) Uani d . 1 . C
H14A -.1650 .7138 -.13040 .081 Uiso calc R 1 . H
C15 -.1140(7) .6143(7) -.1863(2) .089(2) Uani d . 1 . C
H15A -.2082 .5777 -.2029 .106 Uiso calc R 1 . H
C16 -.0054(10) .5856(7) -.2052(2) .100(2) Uani d . 1 . C
H16A -.0246 .5292 -.2345 .120 Uiso calc R 1 . H
C17 .1326(9) .6393(8) -.1811(2) .103(2) Uani d . 1 . C
H17A .2078 .6193 -.1941 .124 Uiso calc R 1 . H
C18 .1623(7) .7241(7) -.1371(2) .082(2) Uani d . 1 . C
H18A .2567 .7600 -.1207 .099 Uiso calc R 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P2 O3 . 1.583(3) yes
P2 O1 . 1.589(3) yes
P2 N10 . 1.609(3) yes
P2 S9 . 1.9300(10) yes
N10 H10 . .78(5) yes
N10 C11 . 1.481(5) yes
O1 C6 . 1.464(5) yes
O3 C4 . 1.474(5) yes
C4 C5 . 1.502(6) yes
C4 C7 . 1.528(5) yes
C5 C6 . 1.516(6) yes
C6 C8 . 1.513(6) yes
C11 H11 . .95(5) yes
C11 C12 . 1.510(6) yes
C11 C13 . 1.514(5) yes
C13 C18 . 1.374(6) yes
C13 C14 . 1.380(6) yes
C14 C15 . 1.370(7) yes
C15 C16 . 1.343(8) yes
C16 C17 . 1.359(9) yes
C17 C18 . 1.396(8) yes