#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/12/4101235.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_4101235
loop_
_publ_author_name
'Overgaard, Jacob'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058490o
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C15 H15 Cl1 O4'
_chemical_formula_sum            'C15 H15 Cl O4'
_chemical_formula_weight         294.72
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0168(2)
_cell_length_b                   8.4454(2)
_cell_length_c                   24.1473(6)
_cell_measurement_temperature    150(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     1430.96(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.368
_cod_database_code               4101235
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.68852(5) 0.58370(4) 0.100877(15) 0.02784(9) Uani 1 1 d . . .
C6 C 0.30211(18) 0.56447(14) 0.03093(5) 0.0188(2) Uani 1 1 d . . .
C1 C 0.1816(2) 0.43298(16) 0.03144(5) 0.0229(3) Uani 1 1 d . . .
H1 H 0.1078 0.4113 0.0635 0.027 Uiso 1 1 calc R . .
C5 C 0.40380(18) 0.59534(16) -0.01724(5) 0.0218(3) Uani 1 1 d . . .
H5 H 0.485 0.6852 -0.0188 0.026 Uiso 1 1 calc R . .
C4 C 0.3886(2) 0.49658(18) -0.06321(6) 0.0260(3) Uani 1 1 d . . .
H4 H 0.4585 0.5199 -0.0959 0.031 Uiso 1 1 calc R . .
C2 C 0.1677(2) 0.33359(17) -0.01400(6) 0.0260(3) Uani 1 1 d . . .
H2 H 0.0863 0.2438 -0.0126 0.031 Uiso 1 1 calc R . .
C3 C 0.2720(2) 0.36477(17) -0.06136(6) 0.0252(3) Uani 1 1 d . . .
H3 H 0.2635 0.2961 -0.0924 0.03 Uiso 1 1 calc R . .
O1 O 0.23395(15) 0.91101(13) 0.15848(4) 0.0299(2) Uani 1 1 d . . .
C9 C 0.44960(18) 0.59923(15) 0.12691(5) 0.0198(2) Uani 1 1 d . . .
C8 C 0.31820(19) 0.67053(14) 0.08160(5) 0.0184(2) Uani 1 1 d . . .
H8 H 0.1877 0.6783 0.098 0.022 Uiso 1 1 calc R . .
C12 C 0.3821(2) 0.83993(16) 0.06829(6) 0.0214(3) Uani 1 1 d . . .
H12A H 0.5121 0.8373 0.0523 0.026 Uiso 1 1 calc R . .
H12B H 0.2955 0.8859 0.0402 0.026 Uiso 1 1 calc R . .
C10 C 0.4713(2) 0.70497(17) 0.17885(6) 0.0263(3) Uani 1 1 d . . .
C11 C 0.3821(2) 0.94283(17) 0.11885(6) 0.0258(3) Uani 1 1 d . . .
H11 H 0.4147 1.0568 0.1129 0.031 Uiso 1 1 calc R . .
C7 C 0.4288(2) 0.87735(17) 0.17340(6) 0.0288(3) Uani 1 1 d . . .
H7 H 0.4909 0.9502 0.2006 0.035 Uiso 1 1 calc R . .
O2 O 0.5251(2) 0.64806(14) 0.22169(4) 0.0411(3) Uani 1 1 d . . .
C14 C 0.1287(2) 0.29971(18) 0.18901(7) 0.0301(3) Uani 1 1 d . . .
H14A H 0.2211 0.2416 0.2124 0.036 Uiso 1 1 calc R . .
H14B H 0.0939 0.2318 0.1572 0.036 Uiso 1 1 calc R . .
C15 C 0.38366(19) 0.43517(16) 0.14578(5) 0.0203(3) Uani 1 1 d . . .
C13 C -0.0447(3) 0.3405(3) 0.22187(10) 0.0603(6) Uani 1 1 d . . .
H13A H -0.0088 0.4093 0.2528 0.09 Uiso 1 1 calc R . .
H13B H -0.1026 0.2432 0.2362 0.09 Uiso 1 1 calc R . .
H13C H -0.1364 0.3956 0.1981 0.09 Uiso 1 1 calc R . .
O3 O 0.21279(14) 0.44818(11) 0.16944(4) 0.0249(2) Uani 1 1 d . . .
O4 O 0.47037(16) 0.31481(12) 0.14001(5) 0.0313(2) Uani 1 1 d . . .
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
Cl1 C9 1.7953(13) . ?
C6 C5 1.3893(18) . ?
C6 C1 1.3958(18) . ?
C6 C8 1.5206(17) . ?
C1 C2 1.3850(19) . ?
C1 H1 0.95 . ?
C5 C4 1.3927(19) . ?
C5 H5 0.95 . ?
C4 C3 1.382(2) . ?
C4 H4 0.95 . ?
C2 C3 1.383(2) . ?
C2 H2 0.95 . ?
C3 H3 0.95 . ?
O1 C11 1.4382(17) . ?
O1 C7 1.4425(19) . ?
C9 C15 1.5301(19) . ?
C9 C10 1.5472(19) . ?
C9 C8 1.5522(17) . ?
C8 C12 1.5334(18) . ?
C8 H8 1 . ?
C12 C11 1.4985(19) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C10 O2 1.2014(18) . ?
C10 C7 1.492(2) . ?
C11 C7 1.466(2) . ?
C11 H11 1 . ?
C7 H7 1 . ?
C14 O3 1.4641(17) . ?
C14 C13 1.493(2) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 O4 1.1929(16) . ?
C15 O3 1.3326(16) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660001
