#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/12/4021204.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_4021204
loop_
_publ_author_name
'Arumugasamy Elangovan'
'Jui-Hsien Lin'
'Shu-Wen Yang'
'Hsien-Yi Hsu'
'Tong-Ing Ho'
_publ_section_title
;
 Synthesis and Electrogenerated Chemiluminescence
 of Donor-Substituted Phenylethynylcoumarins
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8086
_journal_page_last               8092
_journal_paper_doi               10.1021/jo0493424
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C20 H16 O3'
_chemical_formula_weight         304.33
_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                 115.704(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.0680(4)
_cell_length_b                   5.9080(2)
_cell_length_c                   17.5600(7)
_cell_measurement_temperature    295(2)
_cell_volume                     3184.6(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.269
_refine_ls_R_factor_obs          0.0582
_refine_ls_wR_factor_obs         0.1354
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4021204
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.20707(5) -0.0556(2) -0.01055(9) 0.0633(5) Uani 1 d . .
O2 O 0.19031(6) -0.1719(3) 0.09077(12) 0.0894(6) Uani 1 d . .
O3 O 0.04910(5) 0.2877(3) 0.35696(10) 0.0684(5) Uani 1 d . .
C1 C 0.20511(6) 0.1017(4) -0.07038(13) 0.0525(6) Uani 1 d . .
C2 C 0.22595(7) 0.0464(4) -0.11980(15) 0.0650(6) Uani 1 d . .
H2A H 0.24125(7) -0.0887(4) -0.11176(15) 0.078 Uiso 1 calc R .
C3 C 0.22341(7) 0.1980(5) -0.1816(2) 0.0732(7) Uani 1 d . .
H3A H 0.23690(7) 0.1633(5) -0.2162(2) 0.088 Uiso 1 calc R .
C4 C 0.20115(7) 0.4006(5) -0.1931(2) 0.0717(7) Uani 1 d . .
H4A H 0.19961(7) 0.5005(5) -0.2352(2) 0.086 Uiso 1 calc R .
C5 C 0.18141(7) 0.4530(4) -0.14205(14) 0.0627(6) Uani 1 d . .
H5A H 0.16675(7) 0.5900(4) -0.14944(14) 0.075 Uiso 1 calc R .
C6 C 0.18293(6) 0.3045(3) -0.07923(12) 0.0495(5) Uani 1 d . .
C7 C 0.16181(6) 0.3442(4) -0.02580(13) 0.0544(6) Uani 1 d . .
H7A H 0.14677(6) 0.4790(4) -0.03091(13) 0.065 Uiso 1 calc R .
C8 C 0.16329(6) 0.1893(4) 0.03216(13) 0.0531(6) Uani 1 d . .
C9 C 0.18703(7) -0.0237(4) 0.04155(14) 0.0608(6) Uani 1 d . .
C10 C 0.14185(7) 0.2164(4) 0.08794(14) 0.0571(6) Uani 1 d . .
C11 C 0.12509(7) 0.2204(4) 0.13078(12) 0.0551(6) Uani 1 d . .
C12 C 0.10346(7) 0.2328(4) 0.18733(12) 0.0559(6) Uani 1 d . .
C13 C 0.10904(7) 0.0575(4) 0.24400(13) 0.0573(6) Uani 1 d . .
H13A H 0.12503(7) -0.0695(4) 0.24340(13) 0.069 Uiso 1 calc R .
C14 C 0.09135(7) 0.0688(4) 0.30073(13) 0.0558(6) Uani 1 d . .
H14A H 0.09554(7) -0.0501(4) 0.33819(13) 0.067 Uiso 1 calc R .
C15 C 0.06732(6) 0.2556(4) 0.30271(12) 0.0522(5) Uani 1 d . .
C16 C 0.06095(7) 0.4290(4) 0.24534(14) 0.0599(6) Uani 1 d . .
H16A H 0.04432(7) 0.5540(4) 0.24524(14) 0.072 Uiso 1 calc R .
C17 C 0.07860(7) 0.4196(4) 0.18912(14) 0.0626(6) Uani 1 d . .
H17A H 0.07410(7) 0.5385(4) 0.15153(14) 0.075 Uiso 1 calc R .
C18 C 0.05509(8) 0.1210(4) 0.42130(13) 0.0639(6) Uani 1 d . .
H18A H 0.08503(8) 0.0635(4) 0.44491(13) 0.077 Uiso 1 calc R .
C19 C 0.02391(9) -0.0707(5) 0.3855(2) 0.0870(8) Uani 1 d . .
H19A H 0.02969(9) -0.1468(5) 0.3432(2) 0.130 Uiso 1 calc R .
H19B H -0.00536(9) -0.0134(5) 0.3606(2) 0.130 Uiso 1 calc R .
H19C H 0.02732(9) -0.1752(5) 0.4299(2) 0.130 Uiso 1 calc R .
C20 C 0.04788(10) 0.2482(5) 0.4883(2) 0.0988(10) Uani 1 d . .
H20A H 0.06858(10) 0.3695(5) 0.5094(2) 0.148 Uiso 1 calc R .
H20B H 0.05156(10) 0.1473(5) 0.5338(2) 0.148 Uiso 1 calc R .
H20C H 0.01889(10) 0.3091(5) 0.4645(2) 0.148 Uiso 1 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 C9 1.371(2) . ?
O1 C1 1.382(2) . ?
O2 C9 1.201(3) . ?
O3 C15 1.357(2) . ?
O3 C18 1.445(3) . ?
C1 C2 1.378(3) . ?
C1 C6 1.389(3) . ?
C2 C3 1.381(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.369(3) . ?
C5 C6 1.393(3) . ?
C6 C7 1.428(3) . ?
C7 C8 1.354(3) . ?
C8 C10 1.463(3) . ?
C8 C9 1.466(3) . ?
C10 C11 1.125(3) . ?
C11 C12 1.473(3) . ?
C12 C13 1.391(3) . ?
C12 C17 1.400(3) . ?
C13 C14 1.371(3) . ?
C14 C15 1.383(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.362(3) . ?
C18 C19 1.492(3) . ?
C18 C20 1.503(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9441689
