#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100908.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_2100908
loop_
_publ_author_name
'Larsen, S.'
'de Diego, H. L.'
_publ_section_title
;
 A study of two polymorphic modifications of
 (<i>S</i>)-1-phenylethylammonium (<i>S</i>)-mandelate and the
 structural features of diastereomeric mandelate salts
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              303
_journal_page_last               309
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C8 H12 N1,C8 H7 O3'
_chemical_formula_sum            'C16 H19 N O3'
_chemical_formula_weight         273.33
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2y1'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.322(4)
_cell_length_b                   6.801(2)
_cell_length_c                   12.885(3)
_cell_volume                     728.9(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.660
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             292
_[local]_cod_data_source_file    ab0285.cif
_[local]_cod_data_source_block   ab0285a
_[local]_cod_chemical_formula_sum_orig 'C16 H19 N1 O3'
_cod_original_cell_volume        728.9(8)
_cod_database_code               2100908
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .6668(2) .7134(2) .47400(10) .0241(3)
O(2) .7907(2) 1.000 .50337(9) .0229(3)
C(1) .7824(2) .8282(3) .46550(10) .0199(4)
C(2) .9293(2) .7649(3) .40410(10) .0208(4)
O(3) .9240(2) .5588(2) .38320(10) .0267(3)
C(3) .9377(2) .8835(3) .30430(10) .0219(4)
C(4) 1.0259(2) 1.0566(4) .30180(10) .0280(4)
C(5) 1.0355(3) 1.1641(4) .2099(2) .0353(5)
C(6) .9564(3) 1.0967(4) .1202(2) .0363(5)
C(7) .8670(3) .9250(4) .1226(2) .0350(5)
C(8) .8582(2) .8177(3) .21440(10) .0275(4)
N .6104(2) .3151(3) .41650(10) .0206(3)
C(9) .5046(2) .0661(3) .29300(10) .0262(4)
C(10) .5974(2) .2587(3) .30370(10) .0206(4)
C(11) .5179(2) .4170(3) .23850(10) .0204(4)
C(12) .5714(2) .4486(3) .13810(10) .0266(4)
C(13) .4919(3) .5803(4) .07180(10) .0313(5)
C(14) .3588(3) .6813(3) .10450(10) .0282(4)
C(15) .3049(2) .6516(3) .2047(2) .0265(4)
C(16) .3840(2) .5203(3) .27080(10) .0247(4)
H(2) 1.022(3) .787(5) .447(2) ?
H(O3) 1.013(3) .524(5) .404(2) ?
H(4) 1.088(3) 1.092(5) .364(2) ?
H(5) 1.104(3) 1.288(4) .210(2) ?
H(6) .962(3) 1.166(4) .059(2) ?
H(7) .803(3) .875(4) .059(2) ?
H(8) .804(3) .694(4) .215(2) ?
H(N1) .675(3) .234(5) .452(2) ?
H(N2) .510(3) .314(4) .447(2) ?
H(N3) .653(3) .437(5) .430(2) ?
H(91) .387(3) .091(5) .313(2) ?
H(92) .499(3) .031(4) .223(2) ?
H(93) .553(3) -.031(4) .333(2) ?
H(10) .712(3) .235(4) .279(2) ?
H(12) .671(3) .377(4) .117(2) ?
H(13) .532(3) .602(4) .007(2) ?
H(14) .297(3) .770(5) .061(2) ?
H(15) .205(3) .712(4) .224(2) ?
H(16) .346(3) .496(4) .341(2) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) C(1) O(2) 125.20(10)
O(1) C(1) C(2) 119.90(10)
O(2) C(1) C(2) 115.00(10)
C(1) C(2) O(3) 110.60(10)
C(1) C(2) C(3) 110.10(10)
O(3) C(2) C(3) 111.20(10)
C(2) C(3) C(4) 120.50(10)
C(2) C(3) C(8) 120.00(10)
C(4) C(3) C(8) 119.50(10)
C(3) C(4) C(5) 120.50(10)
C(4) C(5) C(6) 119.6(2)
C(5) C(6) C(7) 120.00(10)
C(6) C(7) C(8) 120.20(10)
C(3) C(8) C(7) 120.20(10)
N C(10) C(9) 109.20(10)
N C(10) C(11) 112.00(10)
C(9) C(10) C(11) 110.50(10)
C(10) C(11) C(12) 118.70(10)
C(10) C(11) C(16) 122.40(10)
C(12) C(11) C(16) 118.70(10)
C(11) C(12) C(13) 120.60(10)
C(12) C(13) C(14) 120.20(10)
C(13) C(14) C(15) 119.70(10)
C(14) C(15) C(16) 120.10(10)
C(11) C(16) C(15) 120.70(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(1) 1.247(2)
O(2) C(1) 1.267(2)
C(1) C(2) 1.538(2)
C(2) O(3) 1.428(2)
C(2) C(3) 1.523(2)
C(3) C(4) 1.388(2)
C(3) C(8) 1.390(2)
C(4) C(5) 1.395(2)
C(5) C(6) 1.391(2)
C(6) C(7) 1.386(3)
C(7) C(8) 1.394(2)
N C(10) 1.5040(10)
C(9) C(10) 1.525(2)
C(10) C(11) 1.507(2)
C(11) C(12) 1.397(2)
C(11) C(16) 1.392(2)
C(12) C(13) 1.392(2)
C(13) C(14) 1.380(2)
C(14) C(15) 1.394(2)
C(15) C(16) 1.387(2)