#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/06/8100694.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_8100694
loop_
_publ_author_name
'Ramazani, Ali'
'Morsali, Ali'
'Noshiranzadeh, Nader'
'Mohammadi, Bagher'
'Souldozi, Ali'
'Jamali, Fahimeh'
'Gouranlou, Farideh'
_publ_section_title
;
Crystal structure of methyl 3-oxo-3H-benzo[f]chromene-1-carboxylate, 
C₁₅H₁₀O₄
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              393
_journal_page_last               394
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C15 H10 O4'
_chemical_formula_structural     'C15 H10 O4'
_chemical_formula_sum            'C15 H10 O4'
_chemical_formula_weight         254.23
_chemical_melting_point          140
_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                 96.205(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2461(19)
_cell_length_b                   10.5414(18)
_cell_length_c                   8.9115(15)
_cell_measurement_temperature    110(2)
_cell_volume                     1143.7(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.477
_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      'P 21/c'
_cod_database_code               8100694
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.08082(13) 0.81516(14) 0.22892(16) 0.0314(4) Uani 1 4 d . . .
O2 O -0.03193(14) 0.70935(16) 0.36038(18) 0.0396(5) Uani 1 4 d . . .
O3 O 0.27657(13) 0.40375(15) 0.18976(17) 0.0351(4) Uani 1 4 d . . .
O4 O 0.18126(13) 0.42810(14) -0.03819(16) 0.0331(4) Uani 1 4 d . . .
C1 C 0.03990(19) 0.7029(2) 0.2772(2) 0.0301(5) Uani 1 4 d . . .
C2 C 0.08773(19) 0.5889(2) 0.2230(2) 0.0297(5) Uani 1 4 d . . .
H2 H 0.0533(18) 0.504(2) 0.257(2) 0.033(6) Uiso 1 4 d . . .
C3 C 0.17243(18) 0.5925(2) 0.1382(2) 0.0269(5) Uani 1 4 d . . .
C4 C 0.21851(18) 0.7121(2) 0.0954(2) 0.0244(5) Uani 1 4 d . . .
C5 C 0.16704(18) 0.8199(2) 0.1421(2) 0.0268(5) Uani 1 4 d . . .
C6 C 0.31115(18) 0.7297(2) 0.0097(2) 0.0265(5) Uani 1 4 d . . .
C7 C 0.34278(19) 0.8556(2) -0.0239(2) 0.0285(5) Uani 1 4 d . . .
C8 C 0.2834(2) 0.9604(2) 0.0255(2) 0.0319(6) Uani 1 4 d . . .
H8 H 0.3076(19) 1.048(2) -0.001(3) 0.040(7) Uiso 1 4 d . . .
C9 C 0.1975(2) 0.9440(2) 0.1070(2) 0.0309(5) Uani 1 4 d . . .
H9 H 0.1579(19) 1.013(2) 0.142(2) 0.035(7) Uiso 1 4 d . . .
C10 C 0.3746(2) 0.6307(2) -0.0416(3) 0.0315(6) Uani 1 4 d . . .
H10 H 0.3582(18) 0.548(2) -0.023(2) 0.030(6) Uiso 1 4 d . . .
C11 C 0.4622(2) 0.6525(2) -0.1216(3) 0.0340(6) Uani 1 4 d . . .
H11 H 0.5041(18) 0.580(2) -0.152(2) 0.031(6) Uiso 1 4 d . . .
C12 C 0.49195(19) 0.7767(2) -0.1555(2) 0.0338(6) Uani 1 4 d . . .
H12 H 0.5570(18) 0.793(2) -0.219(2) 0.026(6) Uiso 1 4 d . . .
C13 C 0.4329(2) 0.8756(2) -0.1076(2) 0.0321(6) Uani 1 4 d . . .
H13 H 0.4528(18) 0.963(2) -0.136(2) 0.031(6) Uiso 1 4 d . . .
C14 C 0.21708(18) 0.4649(2) 0.1010(2) 0.0276(5) Uani 1 4 d . . .
C15 C 0.2224(2) 0.3051(2) -0.0810(3) 0.0363(6) Uani 1 4 d . . .
H15A H 0.188(2) 0.237(3) -0.019(3) 0.057(8) Uiso 1 4 d . . .
H15B H 0.199(2) 0.293(3) -0.195(4) 0.068(9) Uiso 1 4 d . . .
H15C H 0.307(2) 0.302(2) -0.060(3) 0.043(7) Uiso 1 4 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
O1 C1 1.372(3) . ?
O1 C5 1.376(3) . ?
O2 C1 1.212(3) . ?
O3 C14 1.203(3) . ?
O4 C14 1.328(3) . ?
O4 C15 1.457(3) . ?
C1 C2 1.443(3) . ?
C2 C3 1.348(3) . ?
C3 C4 1.450(3) . ?
C3 C14 1.503(3) . ?
C4 C5 1.385(3) . ?
C4 C6 1.446(3) . ?
C5 C9 1.405(3) . ?
C6 C10 1.407(3) . ?
C6 C7 1.424(3) . ?
C7 C13 1.414(3) . ?
C7 C8 1.419(3) . ?
C8 C9 1.352(3) . ?
C10 C11 1.370(3) . ?
C11 C12 1.401(3) . ?
C12 C13 1.362(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122373
