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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100220.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_8100220
loop_
_publ_author_name
'Peters, K.'
'Peters, E.-M.'
'Rebien, F.'
'Engelhardt, U.'
'Linker, T.'
_publ_section_title
;
Crystal structure of methyl (1R,4S)-4-hydroxy-1-phenyl-1,4-dihydro-
naphthalene-2-carboxylate, C₁₈H₁₆O₃
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              479
_journal_page_last               480
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C18 H16 O3'
_chemical_formula_weight         280.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.96(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.674(4)
_cell_length_b                   8.133(1)
_cell_length_c                   13.065(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2881.5(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.292
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.07854(10) -0.0993(4) 0.4291(2) 0.0438(6) Uani 1 8 f d . . .
C2 C 0.06844(13) -0.1335(4) 0.3244(2) 0.0545(8) Uani 1 8 f d . . .
H2 H 0.0487 -0.0600 0.2743 0.080 Uiso 1 8 f calc R . .
C3 C 0.08664(16) -0.2813(5) 0.2824(3) 0.0659(10) Uani 1 8 f d . . .
H3 H 0.1130 -0.2459 0.2549 0.080 Uiso 1 8 f calc R . .
O3 O 0.04930(16) -0.3485(5) 0.1964(3) 0.1140(13) Uani 1 8 f d U . .
H3A H 0.0445 -0.2898 0.1429 0.080 Uiso 1 8 f calc R . .
C4 C 0.10770(11) -0.4099(4) 0.3674(2) 0.0466(7) Uani 1 8 f d . . .
C5 C 0.11648(12) -0.5681(4) 0.3356(3) 0.0543(8) Uani 1 8 f d . . .
H5 H 0.1075 -0.5935 0.2624 0.080 Uiso 1 8 f calc R . .
C6 C 0.13816(14) -0.6865(4) 0.4114(3) 0.0624(9) Uani 1 8 f d . . .
H6 H 0.1442 -0.7906 0.3892 0.080 Uiso 1 8 f calc R . .
C7 C 0.15089(13) -0.6507(4) 0.5201(3) 0.0615(9) Uani 1 8 f d . . .
H7 H 0.1656 -0.7304 0.5714 0.080 Uiso 1 8 f calc R . .
C8 C 0.14174(12) -0.4963(4) 0.5524(3) 0.0533(8) Uani 1 8 f d . . .
H8 H 0.1500 -0.4734 0.6259 0.080 Uiso 1 8 f calc R . .
C9 C 0.12029(10) -0.3733(4) 0.4769(2) 0.0436(6) Uani 1 8 f d . . .
C10 C 0.11239(10) -0.2043(4) 0.5175(2) 0.0420(6) Uani 1 8 f d . . .
H10 H 0.0966 -0.2196 0.5731 0.080 Uiso 1 8 f calc R . .
C11 C 0.05673(10) 0.0464(4) 0.4648(3) 0.0490(7) Uani 1 8 f d . . .
O11 O 0.06104(9) 0.0730(3) 0.5586(2) 0.0660(7) Uani 1 8 f d . . .
O12 O 0.03138(9) 0.1428(3) 0.3840(2) 0.0627(7) Uani 1 8 f d . . .
C12 C 0.01036(15) 0.2898(5) 0.4126(4) 0.0773(12) Uani 1 8 f d . . .
H12A H -0.0122 0.3382 0.3485 0.080 Uiso 1 8 f calc R . .
H12B H 0.0362 0.3666 0.4463 0.080 Uiso 1 8 f calc R . .
H12C H -0.0070 0.2624 0.4621 0.080 Uiso 1 8 f calc R . .
C13 C 0.16200(10) -0.1194(4) 0.5711(2) 0.0437(7) Uani 1 8 f d . . .
C14 C 0.17493(13) -0.0621(5) 0.6763(2) 0.0576(8) Uani 1 8 f d . . .
H14 H 0.1533 -0.0748 0.7154 0.080 Uiso 1 8 f calc R . .
C15 C 0.22052(15) 0.0149(6) 0.7240(3) 0.0747(11) Uani 1 8 f d . . .
H15 H 0.2292 0.0528 0.7949 0.080 Uiso 1 8 f calc R . .
C16 C 0.25225(14) 0.0342(6) 0.6665(3) 0.0762(12) Uani 1 8 f d . . .
H16 H 0.2825 0.0857 0.6982 0.080 Uiso 1 8 f calc R . .
C17 C 0.23982(13) -0.0214(6) 0.5631(3) 0.0738(11) Uani 1 8 f d . . .
H17 H 0.2617 -0.0084 0.5245 0.080 Uiso 1 8 f calc R . .
C18 C 0.19461(12) -0.0977(5) 0.5145(3) 0.0596(9) Uani 1 8 f d . . .
H18 H 0.1863 -0.1343 0.4434 0.080 Uiso 1 8 f 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
C1 C2 1.333(4) . ?
C1 C11 1.484(4) . ?
C1 C10 1.510(4) . ?
C2 C3 1.485(5) . ?
C2 H2 0.9300 . ?
C3 O3 1.387(5) . ?
C3 C4 1.502(4) . ?
C3 H3 0.9800 . ?
O3 H3A 0.8200 . ?
C4 C9 1.389(4) . ?
C4 C5 1.400(4) . ?
C5 C6 1.376(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.400(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.516(4) . ?
C10 C13 1.531(4) . ?
C10 H10 0.9800 . ?
C11 O11 1.210(4) . ?
C11 O12 1.326(4) . ?
O12 C12 1.441(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.379(4) . ?
C13 C14 1.383(4) . ?
C14 C15 1.400(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
