#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/14/8101460.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_8101460
loop_
_publ_author_name
'Cirilli, Roberto'
'Gasparrini, Francesco'
'Villani, Claudio'
'Gavuzzo, Enrico'
'Cirilli, Maurizio'
_publ_section_title
;
Crystal structure of (S)-3-(1-methylethyl)-5-[(1-naphthalenyloxy)methyl]-
2-oxazolidinone, C17H19NO3
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              179
_journal_page_last               180
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C17 H19 N O3'
_chemical_formula_weight         285.33
_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
_cell_angle_beta                 91.85(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.269(9)
_cell_length_b                   6.215(9)
_cell_length_c                   14.816(8)
_cell_measurement_temperature    293(2)
_cell_volume                     761.0(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.245
_refine_ls_R_factor_obs          0.0440
_refine_ls_wR_factor_obs         0.1195
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101460
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.9994(2) 0.3939(4) 0.76607(13) 0.0573(6) Uani 1 d . .
O2 O 1.0205(3) 0.2571(4) 0.95807(13) 0.0574(6) Uani 1 d . .
O3 O 1.2599(3) 0.2375(5) 1.03319(14) 0.0679(7) Uani 1 d . .
N1 N 1.2047(3) 0.0376(5) 0.9061(2) 0.0541(7) Uani 1 d . .
C1 C 0.9661(4) 0.5609(6) 0.7084(2) 0.0525(7) Uani 1 d . .
C2 C 0.8221(4) 0.6674(7) 0.7002(2) 0.0655(9) Uani 1 d . .
H2 H 0.7338(4) 0.6213(7) 0.7324(2) 0.066 Uiso 1 calc R .
C3 C 0.8079(6) 0.8470(8) 0.6430(3) 0.0789(11) Uani 1 d . .
H3 H 0.7097(6) 0.9196(8) 0.6379(3) 0.079 Uiso 1 calc R .
C4 C 0.9339(6) 0.9161(8) 0.5953(2) 0.0847(12) Uani 1 d . .
H4 H 0.9221(6) 1.0366(8) 0.5585(2) 0.101 Uiso 1 calc R .
C5 C 1.0835(5) 0.8066(7) 0.6008(2) 0.0702(10) Uani 1 d . .
C6 C 1.2199(7) 0.8734(9) 0.5515(2) 0.095(2) Uani 1 d . .
H6 H 1.2125(7) 0.9943(9) 0.5146(2) 0.115 Uiso 1 calc R .
C7 C 1.3613(7) 0.7608(11) 0.5582 0.101(2) Uani 1 d . .
H7 H 1.4497(7) 0.8069(11) 0.5261 0.123 Uiso 1 calc R .
C8 C 1.3756(5) 0.5809(10) 0.6114(2) 0.0843(14) Uani 1 d . .
H8 H 1.4730(5) 0.5059(10) 0.6143(2) 0.101 Uiso 1 calc R .
C9 C 1.2484(4) 0.5100(7) 0.6603(2) 0.0639(9) Uani 1 d . .
H9 H 1.2596(4) 0.3878(7) 0.6962(2) 0.065 Uiso 1 calc R .
C10 C 1.1005(4) 0.6224(6) 0.6562(2) 0.0572(8) Uani 1 d . .
C11 C 0.8709(3) 0.3102(6) 0.8174(2) 0.0543(8) Uani 1 d . .
H11A H 0.7904(3) 0.2430(6) 0.7776(2) 0.055 Uiso 1 calc R .
H11B H 0.8193(3) 0.4257(6) 0.8498(2) 0.055 Uiso 1 calc R .
C12 C 0.9394(3) 0.1482(6) 0.8828(2) 0.0516(7) Uani 1 d . .
H12 H 0.8501(3) 0.0631(6) 0.9060(2) 0.052 Uiso 1 calc R .
C13 C 1.1736(4) 0.1801(5) 0.9702(2) 0.0504(8) Uani 1 d . .
C14 C 1.0663(3) -0.0058(6) 0.8473(2) 0.0542(8) Uani 1 d . .
H14A H 1.0317(3) -0.1543(6) 0.8523(2) 0.055 Uiso 1 calc R .
H14B H 1.0894(3) 0.0251(6) 0.7849(2) 0.055 Uiso 1 calc R .
C15 C 1.3621(4) -0.0704(6) 0.9002(2) 0.0558(8) Uani 1 d . .
H15 H 1.4263(4) -0.0354(6) 0.9550(2) 0.056 Uiso 1 calc R .
C16 C 1.3434(5) -0.3123(7) 0.8959(3) 0.0732(10) Uani 1 d . .
H16A H 1.4478(5) -0.3777(7) 0.8907(3) 0.110 Uiso 1 calc R .
H16B H 1.2759(5) -0.3502(7) 0.8444(3) 0.110 Uiso 1 calc R .
H16C H 1.2945(5) -0.3624(7) 0.9499(3) 0.110 Uiso 1 calc R .
C17 C 1.4516(5) 0.0166(9) 0.8196(3) 0.0954(14) Uani 1 d . .
H17A H 1.5564(5) -0.0495(9) 0.8176(3) 0.143 Uiso 1 calc R .
H17B H 1.4639(5) 0.1696(9) 0.8254(3) 0.143 Uiso 1 calc R .
H17C H 1.3909(5) -0.0156(9) 0.7649(3) 0.143 Uiso 1 calc R .
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 C1 1.366(4) . yes
O1 C11 1.425(4) . yes
O2 C13 1.360(4) . yes
O2 C12 1.450(4) . yes
O3 C13 1.210(4) . yes
N1 C13 1.330(4) . yes
N1 C14 1.441(4) . yes
N1 C15 1.469(4) . yes
C1 C2 1.365(5) . yes
C1 C10 1.426(5) . yes
C11 C12 1.496(5) . yes
C14 C12 1.526(4) . yes
C15 C16 1.512(6) . yes
C15 C17 1.524(5) . yes
C5 C4 1.412(6) . yes
C5 C10 1.413(5) . yes
C5 C6 1.425(6) . yes
C9 C8 1.370(5) . yes
C9 C10 1.408(5) . yes
C2 C3 1.404(6) . yes
C3 C4 1.348(6) . yes
C8 C7 1.371(8) . yes
C7 C6 1.364(7) . yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 5302990
