#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100480.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_8100480
loop_
_publ_author_name
'Greatrex, B. W.'
'Taylor, D. K.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of (+-)-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl](phenyl)-
methanone, C₁₀H₁₀O₃
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              561
_journal_page_last               562
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C10 H10 O3'
_chemical_formula_sum            'C10 H10 O3'
_chemical_formula_weight         178.18
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.165(4)
_cell_length_b                   5.6673(13)
_cell_length_c                   7.5829(17)
_cell_measurement_temperature    223(2)
_cell_volume                     866.6(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.366
_cod_database_code               8100480
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, 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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.36401(12) -0.2300(4) 0.7886(6) 0.0463(8) Uani 1 4 a d . . .
O21 O 0.46341(14) 0.1010(5) 0.8163(4) 0.0399(7) Uani 1 4 a d . . .
O31 O 0.55056(13) 0.3827(5) 0.5611(6) 0.0513(9) Uani 1 4 a d . . .
H31 H 0.5608 0.2928 0.4791 0.077 Uiso 1 4 a calc R . .
C2 C 0.34673(16) -0.0271(6) 0.7700(5) 0.0298(7) Uani 1 4 a d . . .
C11 C 0.27578(16) 0.0404(6) 0.7493(5) 0.0273(7) Uani 1 4 a d . . .
C12 C 0.22746(18) -0.1230(6) 0.8013(6) 0.0346(9) Uani 1 4 a d . . .
H12 H 0.2402 -0.2684 0.8504 0.042 Uiso 1 4 a calc R . .
C13 C 0.16099(19) -0.0703(7) 0.7804(6) 0.0398(9) Uani 1 4 a d . . .
H13 H 0.1286 -0.1803 0.8150 0.048 Uiso 1 4 a calc R . .
C14 C 0.14166(19) 0.1465(8) 0.7077(7) 0.0420(10) Uani 1 4 a d . . .
H14 H 0.0964 0.1813 0.6925 0.050 Uiso 1 4 a calc R . .
C15 C 0.1892(2) 0.3084(6) 0.6587(6) 0.0383(9) Uani 1 4 a d . . .
H15 H 0.1763 0.4544 0.6108 0.046 Uiso 1 4 a calc R . .
C16 C 0.25639(19) 0.2565(6) 0.6801(6) 0.0322(8) Uani 1 4 a d . . .
H16 H 0.2886 0.3681 0.6475 0.039 Uiso 1 4 a calc R . .
C22 C 0.39799(15) 0.1697(6) 0.7679(5) 0.0289(7) Uani 1 4 a d . . .
H22 H 0.3830 0.3270 0.8083 0.035 Uiso 1 4 a calc R . .
C23 C 0.45104(15) 0.1654(6) 0.6353(5) 0.0292(8) Uani 1 4 a d . . .
H23 H 0.4498 0.0353 0.5482 0.035 Uiso 1 4 a calc R . .
C32 C 0.48132(17) 0.3942(6) 0.5753(6) 0.0344(9) Uani 1 4 a d . . .
H32A H 0.4626 0.4370 0.4603 0.041 Uiso 1 4 a calc R . .
H32B H 0.4695 0.5188 0.6592 0.041 Uiso 1 4 a 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 C2 1.210(4) . ?
O21 C22 1.424(4) . ?
O21 C23 1.442(5) . ?
O31 C32 1.402(4) . ?
O31 H31 0.8300 . ?
C2 C11 1.489(5) . ?
C2 C22 1.521(5) . ?
C11 C12 1.401(5) . ?
C11 C16 1.389(5) . ?
C12 C13 1.382(6) . ?
C12 H12 0.9400 . ?
C13 C14 1.402(7) . ?
C13 H13 0.9400 . ?
C14 C15 1.377(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.397(5) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C22 C23 1.468(5) . ?
C22 H22 0.9900 . ?
C23 C32 1.504(5) . ?
C23 H23 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206139
