#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/03/2010352.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_2010352
loop_
_publ_author_name
'Kopf, Jürgen'
'Schulz, Stefan'
_publ_section_title
;
(1'R,2S,3R)-2-Hydroxy-2-(1-hydroxyethyl)-3-methyl-γ-butyrolactone
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              84
_journal_page_last               86
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C7 H12 O4'
_chemical_formula_weight         160.17
_chemical_melting_point          327.5(5)
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.970(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.783(2)
_cell_length_b                   5.4580(10)
_cell_length_c                   9.5860(10)
_cell_measurement_temperature    173.0(10)
_cell_volume                     797.7(2)
_diffrn_ambient_temperature      173.0(10)
_exptl_crystal_density_diffrn    1.334
_refine_ls_R_factor_obs          0.0831
_refine_ls_wR_factor_obs         0.2126
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '327-328 K' was changed to '327.5(5)'
- 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_original_sg_symbol_H-M      'C 2'
_cod_database_code               2010352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
O1 0.7014(2) 0.4372(4) 0.5369(2) 0.0239(6) Uani d . 1 . O
O2 0.71380(10) 0.3989(4) 0.8428(2) 0.0200(5) Uani d . 1 . O
H20 0.742(2) 0.300(2) 0.804(3) 0.040(10) Uiso calc R 1 . H
O4 0.61460(10) 0.7567(4) 0.5472(2) 0.0238(6) Uani d . 1 . O
O5 0.79150(10) 0.9976(4) 0.7503(2) 0.0208(5) Uani d . 1 . O
H50 0.798(2) 0.9857(8) 0.6660(10) 0.020(10) Uiso calc R 1 . H
C1 0.6759(2) 0.5917(5) 0.6063(3) 0.0182(6) Uani d . 1 . C
C2 0.7070(2) 0.6264(5) 0.7709(3) 0.0159(6) Uani d . 1 . C
C3 0.6326(2) 0.7826(6) 0.8020(3) 0.0203(7) Uani d . 1 . C
H3 0.6575(2) 0.9056(6) 0.8790(3) 0.040(10) Uiso calc R 1 . H
C4 0.5953(2) 0.9128(6) 0.6578(3) 0.0227(7) Uani d . 1 . C
H41 0.5312(2) 0.9358(6) 0.6405(3) 0.040(10) Uiso calc R 1 . H
H42 0.6231(2) 1.0754(6) 0.6578(3) 0.050(10) Uiso calc R 1 . H
C5 0.7967(2) 0.7583(5) 0.8147(3) 0.0170(6) Uani d . 1 . C
H5 0.8110(2) 0.7832(5) 0.9215(3) 0.020(10) Uiso calc R 1 . H
C6 0.8721(2) 0.6126(6) 0.7842(4) 0.0259(7) Uani d . 1 . C
H61 0.8760(10) 0.452(2) 0.831(3) 0.07(2) Uiso calc R 1 . H
H62 0.9272(3) 0.702(2) 0.822(3) 0.050(10) Uiso calc R 1 . H
H63 0.8620(10) 0.590(5) 0.6797(4) 0.010(10) Uiso calc R 1 . H
C7 0.5626(2) 0.6300(8) 0.8450(4) 0.0355(9) Uani d . 1 . C
H71 0.5877(7) 0.553(5) 0.939(2) 0.08(2) Uiso calc R 1 . H
H72 0.541(2) 0.503(4) 0.772(2) 0.06(2) Uiso calc R 1 . H
H73 0.5140(10) 0.7360(10) 0.851(4) 0.05(2) 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
O1 C1 . 1.205(4) yes
O2 C2 . 1.411(3) yes
O2 H20 . 0.84 ?
O4 C1 . 1.337(3) yes
O4 C4 . 1.453(4) yes
O5 C5 . 1.438(4) yes
O5 H50 . 0.84 ?
C1 C2 . 1.538(4) yes
C2 C3 . 1.541(4) yes
C2 C5 . 1.547(3) yes
C3 C7 . 1.523(4) yes
C3 C4 . 1.530(4) yes
C3 H3 . 1.00 ?
C4 H41 . 0.99 ?
C4 H42 . 0.99 ?
C5 C6 . 1.521(4) yes
C5 H5 . 1.00 ?
C6 H61 . 0.98 ?
C6 H62 . 0.98 ?
C6 H63 . 0.98 ?
C7 H71 . 0.98 ?
C7 H72 . 0.98 ?
C7 H73 . 0.98 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21187488
_cod_duplicate_entry 2002905
