#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/38/2003847.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003847
loop_
_publ_author_name
'Kendi, E.'
'Özbey, S.'
'Ertan, R.'
'Fun, H.-K.'
'Yip, B.-C.'
_publ_section_title
;
 7-Hydroxyflavanone (I) and 7-Ethoxycarbonylmethoxyflavanone (II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1880
_journal_page_last               1883
_journal_paper_doi               10.1107/S0108270195002940
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C19 H18 O5'
_chemical_formula_sum            'C19 H18 O5'
_chemical_formula_weight         326.3
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.48(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.238(3)
_cell_length_b                   7.822(3)
_cell_length_c                   29.518(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     1671.1(12)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2444
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.016
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   ABSORB_(Ugozzoli,_1987)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       needle
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.06
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1375
_refine_ls_R_factor_obs          0.0528
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0474
_reflns_number_observed          1375
_reflns_number_total             2199
_reflns_observed_criterion       >4\s(F)
_cod_data_source_file            ab1213.cif
_cod_data_source_block           ab1213b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003847
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .0618(4) .8364(4) .6043(1) .060(1)
O(4) -.4596(5) 1.0285(5) .5864(1) .080(2)
O(7) .0912(4) .6765(4) .4490(1) .058(1)
O(12A) .2536(5) .5653(5) .3751(1) .079(2)
O(12B) .5021(5) .4816(5) .4141(1) .071(1)
C(2) -.0470(7) .8722(10) .6416(2) .095(3)
C(3) -.1998(7) .9883(8) .6355(2) .080(2)
C(4) -.3055(7) .9673(7) .5919(2) .058(2)
C(5) -.2796(7) .8589(6) .5124(2) .055(2)
C(6) -.1808(7) .7923(7) .4776(2) .057(2)
C(7) .0005(6) .7392(6) .4861(1) .050(2)
C(8) .0797(7) .7507(6) .5286(1) .051(2)
C(9) -.0257(6) .8224(6) .5632(1) .047(2)
C(10) -.2051(6) .8794(6) .5559(1) .048(2)
C(11) .2730(7) .6131(7) .4551(2) .052(2)
C(12) .3379(7) .5514(6) .4098(2) .054(2)
C(13) .5869(9) .4153(10) .3731(2) .078(3)
C(14) .7160(12) .5410(13) .3547(3) .112(4)
C(20) .0718(7) .8929(7) .6832(2) .064(2)
C(21) .2379(8) .9761(8) .6811(2) .074(2)
C(22) .3464(9) .9910(10) .7198(2) .100(3)
C(23) .2867(11) .9243(12) .7594(2) .106(3)
C(24) .1236(13) .8460(11) .7618(2) .106(4)
C(25) .0145(9) .8280(9) .7240(2) .089(3)
H(2a) -.1225 .7731 .6465 .099(7)
H(3a) -.2829 .9823 .6606 .088(7)
H(3b) -.1434 1.0993 .6346 .088(7)
H(11b) .2808(65) .5236(67) .4775(17) .088(7)
H(11a) .3630(66) .7080(66) .4642(16) .088(7)
H(6) -.2278(69) .7762(71) .4477(18) .099(7)
H(13b) .4878(68) .3904(66) .3510(17) .088(7)
H(5) -.4030(67) .9018(67) .5079(17) .099(7)
H(8) .2051(69) .7035(68) .5360(18) .099(7)
H(13a) .6429(71) .3126(71) .3823(17) .088(7)
H(14C) .7687(87) .5031(89) .3275(21) 1.32(15)
H(21) .2816(72) 1.0244(73) .6529(18) .099(7)
H(14b) .8069(88) .5519(99) .3759(22) .132(15)
H(14a) .6447(87) .6589(90) .3474(22) .132(15)
H(23) .3695(70) .9473(70) .7859(18) .099(7)
H(24) .0804(75) .8036(75) .7868(19) .099(7)
H(22) .4494(75) 1.0653(73) .7188(18) .099(7)
H(25) -.1002(74) .7782(75) .7242(19) .099(7)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) O(1) C(9) 117.3(3) no
C(12) O(12B) C(13) 117.1(4) no
O(1) C(2) C(20) 110.2(4) no
C(2) C(3) C(4) 115.1(5) no
O(4) C(4) C(10) 123.1(4) no
C(6) C(5) C(10) 122.4(4) no
O(7) C(7) C(6) 114.7(4) no
C(6) C(7) C(8) 121.8(4) no
O(1) C(9) C(8) 115.3(4) no
C(8) C(9) C(10) 122.0(4) no
C(4) C(10) C(9) 120.4(4) no
O(7) C(11) C(12) 107.3(4) yes
O(12A) C(12) C(11) 125.1(5) yes
O(12B) C(13) C(14) 110.1(6) yes
C(2) C(20) C(25) 120.1(5) yes
C(20) C(21) C(22) 119.6(5) yes
C(22) C(23) C(24) 120.8(7) yes
C(20) C(25) C(24) 120.0(6) yes
C(7) O(7) C(11) 118.3(3) no
O(1) C(2) C(3) 117.8(5) no
C(3) C(2) C(20) 117.9(5) no
O(4) C(4) C(3) 121.8(4) no
C(3) C(4) C(10) 114.9(4) no
C(5) C(6) C(7) 118.5(4) no
O(7) C(7) C(8) 123.5(4) no
C(7) C(8) C(9) 117.8(4) no
O(1) C(9) C(10) 122.6(4) no
C(4) C(10) C(5) 122.1(4) no
C(5) C(10) C(9) 117.4(4) no
O(12A) C(12) O(12B) 125.1(4) yes
O(12B) C(12) C(11) 109.8(4) yes
C(2) C(20) C(21) 120.8(5) yes
C(21) C(20) C(25) 119.1(5) yes
C(21) C(22) C(23) 119.8(6) yes
C(23) C(24) C(25) 120.6(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(2) 1.389(6) yes
O(4) C(4) 1.223(6) yes
O(7) C(11) 1.416(6) yes
O(12B) C(12) 1.313(6) yes
C(2) C(3) 1.442(9) yes
C(3) C(4) 1.501(7) yes
C(5) C(6) 1.361(7) yes
C(6) C(7) 1.397(7) yes
C(8) C(9) 1.397(6) yes
O(1) C(9) 1.367(5) yes
O(7) C(7) 1.372(5) yes
O(12A) C(12) 1.194(6) yes
O(12B) C(13) 1.456(7) yes
C(2) C(20) 1.501(7) yes
C(4) C(10) 1.464(6) yes
C(5) C(10) 1.396(7) yes
C(7) C(8) 1.379(6) yes
C(9) C(10) 1.389(6) yes
C(11) C(12) 1.499(7) yes
C(20) C(21) 1.369(8) yes
C(21) C(22) 1.385(9) yes
C(23) C(24) 1.332(12) yes
C(13) C(14) 1.464(11) yes
C(20) C(25) 1.376(8) yes
C(22) C(23) 1.356(10) yes
C(24) C(25) 1.369(10) yes
