#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/01/8100114.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_8100114
loop_
_publ_author_name
'Peters, K.'
'Peters, E.-M.'
'Klein, I.'
'Spitzner, D.'
_publ_section_title
;
Crystal structure of 3-chloro-6-ethyl-5-hydroxy-7-methoxy-1,4-naphthoquinone, 
C₁₃H₁₁ClO₄
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              241
_journal_page_last               242
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         (C10H2)(C3O4Cl)
_chemical_formula_sum            'C13 H11 Cl O4'
_chemical_formula_weight         266.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.322(2)
_cell_length_b                   5.255(1)
_cell_length_c                   19.718(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1172.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.511
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cl1 Cl 0.29636(7) 0.08939(18) 0.79931(4) 0.0575(3) Uani 1 4 e d . . .
C1 C 0.3988(2) 0.2772(6) 0.84133(14) 0.0395(7) Uani 1 4 e d . . .
C2 C 0.5255(3) 0.2133(6) 0.83064(14) 0.0393(7) Uani 1 4 e d . . .
O2 O 0.5507(2) 0.0321(4) 0.79434(11) 0.0523(6) Uani 1 4 e d . . .
C3 C 0.6140(2) 0.3716(5) 0.86538(13) 0.0356(6) Uani 1 4 e d . . .
C4 C 0.7356(2) 0.3290(6) 0.85668(14) 0.0386(7) Uani 1 4 e d . . .
O4 O 0.7734(2) 0.1415(5) 0.81582(11) 0.0523(6) Uani 1 4 e d . . .
H4 H 0.708(3) 0.059(8) 0.801(2) 0.076(13) Uiso 1 4 e d . . .
C5 C 0.8216(2) 0.4771(6) 0.89017(14) 0.0398(7) Uani 1 4 e d . . .
C6 C 0.7838(2) 0.6689(6) 0.93335(14) 0.0391(7) Uani 1 4 e d . . .
O6 O 0.87182(17) 0.8031(5) 0.96596(11) 0.0511(6) Uani 1 4 e d . . .
C7 C 0.6637(2) 0.7189(6) 0.94209(14) 0.0374(6) Uani 1 4 e d . . .
H7 H 0.6403 0.8492 0.9706 0.080 Uiso 1 4 e calc R . .
C8 C 0.5812(2) 0.5721(6) 0.90777(13) 0.0349(6) Uani 1 4 e d . . .
C9 C 0.4538(2) 0.6311(6) 0.91562(14) 0.0383(7) Uani 1 4 e d . . .
O9 O 0.42187(18) 0.8103(5) 0.94941(13) 0.0598(7) Uani 1 4 e d . . .
C10 C 0.3668(2) 0.4686(6) 0.88012(15) 0.0427(7) Uani 1 4 e d . . .
H10 H 0.2868 0.5011 0.8850 0.080 Uiso 1 4 e calc R . .
C11 C 0.9510(2) 0.4321(7) 0.87908(17) 0.0514(8) Uani 1 4 e d . . .
H11A H 0.9627 0.2555 0.8666 0.080 Uiso 1 4 e calc R . .
H11B H 0.9954 0.4632 0.9212 0.080 Uiso 1 4 e calc R . .
C12 C 0.9982(3) 0.6030(9) 0.8238(2) 0.0706(11) Uani 1 4 e d . . .
H12A H 1.0807 0.5689 0.8185 0.080 Uiso 1 4 e calc R . .
H12B H 0.9879 0.7780 0.8362 0.080 Uiso 1 4 e calc R . .
H12C H 0.9558 0.5698 0.7817 0.080 Uiso 1 4 e calc R . .
C13 C 0.8398(3) 0.9851(6) 1.01514(16) 0.0485(8) Uani 1 4 e d . . .
H13A H 0.9099 1.0596 1.0354 0.080 Uiso 1 4 e calc R . .
H13B H 0.7954 0.9033 1.0496 0.080 Uiso 1 4 e calc R . .
H13C H 0.7925 1.1158 0.9937 0.080 Uiso 1 4 e 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
Cl1 C1 1.715(3) . ?
C1 C10 1.321(4) . ?
C1 C2 1.495(4) . ?
C2 O2 1.231(3) . ?
C2 C3 1.456(4) . ?
O2 H4 1.79(4) . ?
C3 C8 1.402(4) . ?
C3 C4 1.411(4) . ?
C4 O4 1.351(3) . ?
C4 C5 1.395(4) . ?
O4 H4 0.90(4) . ?
C5 C6 1.395(4) . ?
C5 C11 1.507(4) . ?
C6 O6 1.365(3) . ?
C6 C7 1.401(4) . ?
O6 C13 1.418(4) . ?
C7 C8 1.373(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.488(4) . ?
C9 O9 1.216(3) . ?
C9 C10 1.465(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.523(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122509
