#------------------------------------------------------------------------------
#$Date: 2021-04-22 16:20:50 +0200 (jue 22 de abr de 2021) $
#$Revision: 264417 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/06/1100666.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_1100666
loop_
_publ_author_name
'Mahendra, Madegowda'
'Doreswamy, Beeranahally H.'
'Sridhar, Mandayam A.'
'Prasad, Javaregowda S.'
'Narodia, Vishal P.'
'Naliapara, Yogesh T.'
'Shah, Anamik'
_publ_section_title
;
 Crystal Structure of Ethyl-2H-1-benzopyran-2-oxo-3-carboxylate
;
_journal_coden_ASTM              XSAOAF
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x33
_journal_page_last               x34
_journal_paper_doi               10.2116/analscix.19.x33
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C12 H10 O4'
_chemical_formula_sum            'C12 H10 O4'
_chemical_formula_weight         218.20
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.110(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9160(10)
_cell_length_b                   15.736(2)
_cell_length_c                   8.7370(8)
_cell_measurement_temperature    293
_cell_volume                     1034.4(2)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2502
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.106
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             456
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1636P)²+0.1491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2325
_reflns_number_gt                1124
_reflns_number_total             1470
_reflns_threshold_expression     I>2σ(I)
_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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2021-04-22
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1100666
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O Uani 0.7845(4) 0.12665(15) 0.7323(3) 1.000 0.0888(10) . .
O3 O Uani 0.6081(3) 0.01865(12) 0.7214(2) 1.000 0.0646(7) . .
O13 O Uani 0.9538(3) 0.19207(14) 1.0378(3) 1.000 0.0855(10) . .
O14 O Uani 1.0050(3) 0.09495(12) 1.2326(2) 1.000 0.0666(7) . .
C2 C Uani 0.7395(4) 0.07299(18) 0.8078(3) 1.000 0.0620(10) . .
C4 C Uani 0.5611(3) -0.05345(17) 0.7862(3) 1.000 0.0539(9) . .
C5 C Uani 0.4332(4) -0.10559(19) 0.6847(3) 1.000 0.0624(10) . .
C6 C Uani 0.3889(4) -0.17948(19) 0.7451(4) 1.000 0.0655(10) . .
C7 C Uani 0.4689(4) -0.20221(18) 0.9039(4) 1.000 0.0680(11) . .
C8 C Uani 0.5932(4) -0.1495(2) 1.0049(3) 1.000 0.0642(10) . .
C9 C Uani 0.6418(3) -0.07365(16) 0.9476(3) 1.000 0.0516(9) . .
C10 C Uani 0.7656(3) -0.01392(16) 1.0444(3) 1.000 0.0523(9) . .
C11 C Uani 0.8111(3) 0.05752(16) 0.9817(3) 1.000 0.0514(9) . .
C12 C Uani 0.9312(3) 0.12255(18) 1.0826(3) 1.000 0.0567(10) . .
C15 C Uani 1.1087(4) 0.1573(2) 1.3471(3) 1.000 0.0726(11) . .
C16 C Uani 1.1527(6) 0.1192(3) 1.5090(4) 1.000 0.1027(16) . .
H5 H Uiso 0.37690 -0.08940 0.57460 1.000 0.0750 . R
H6 H Uiso 0.30180 -0.21650 0.67590 1.000 0.0790 . R
H7 H Uiso 0.43750 -0.25440 0.94510 1.000 0.0820 . R
H8 H Uiso 0.64720 -0.16530 1.11550 1.000 0.0770 . R
H10 H Uiso 0.81790 -0.02580 1.15700 1.000 0.0630 . R
H15A H Uiso 1.21660 0.16860 1.32250 1.000 0.0870 . R
H15B H Uiso 1.04160 0.20890 1.33820 1.000 0.0870 . R
H16A H Uiso 1.22190 0.15860 1.58760 1.000 0.1230 . R
H16B H Uiso 1.21810 0.06730 1.51470 1.000 0.1230 . R
H16C H Uiso 1.04310 0.10760 1.53040 1.000 0.1230 . R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
