#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008128.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_2008128
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  215
_journal_page_last  217
_publ_section_title
;
Flemiculosin, a novel chalcone
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Bhattacharyya, Kinkini'
  'Mazumdar, Sunil Kumar'
  'Bocelli, Gabriele'
  'Cantoni, Andrea'
  'Ray, Anil B'
  'Neogi, Partha'
  'Mazumdar, Gauri'
_chemical_name_common  Flemiculosin
_chemical_formula_moiety  'C25 H24 O4'
_chemical_formula_sum  'C25 H24 O4'
_chemical_formula_weight  388.44
_chemical_melting_point  98\%
_symmetry_cell_setting  Monoclinic
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'
_cell_length_a  12.316(2)
_cell_length_b  9.606(2)
_cell_length_c  18.296(3)
_cell_angle_alpha  90.00
_cell_angle_beta  103.77(2)
_cell_angle_gamma  90.00
_cell_volume  2102.3(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.227
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0583
_refine_ls_wR_factor_obs  0.1838
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1 0.26655(13) 0.2164(2) 0.54350(10) 0.0987(6) Uani d . 1 . O
  C2 0.1479(2) 0.2244(2) 0.54424(14) 0.0753(6) Uani d . 1 . C
  C3 0.0749(2) 0.1608(3) 0.4747(2) 0.0852(7) Uani d . 1 . C
  H3 -0.0007(2) 0.1492(3) 0.4731(2) 0.102 Uiso calc R 1 . H
  C4 0.1110(2) 0.1204(3) 0.41591(14) 0.0775(6) Uani d . 1 . C
  H4 0.0612(2) 0.0831(3) 0.37416(14) 0.093 Uiso calc R 1 . H
  C5 0.2730(2) 0.0942(2) 0.35626(12) 0.0662(5) Uani d . 1 . C
  C6 0.38941(15) 0.1087(2) 0.35788(12) 0.0616(5) Uani d . 1 . C
  O7 0.57083(9) 0.16338(14) 0.43241(8) 0.0638(4) Uani d . 1 . O
  C8 0.63599(14) 0.2634(2) 0.48637(12) 0.0628(5) Uani d . 1 . C
  C9 0.6023(2) 0.2514(2) 0.55945(12) 0.0702(5) Uani d . 1 . C
  H9 0.6551(2) 0.2636(2) 0.60467(12) 0.084 Uiso calc R 1 . H
  C10 0.4969(2) 0.2234(2) 0.55956(12) 0.0700(5) Uani d . 1 . C
  H10 0.4738(2) 0.2233(2) 0.60441(12) 0.084 Uiso calc R 1 . H
  C11 0.4286(2) 0.0686(2) 0.29141(13) 0.0734(6) Uani d . 1 . C
  C12 0.5410(2) 0.1063(2) 0.28261(12) 0.0717(6) Uani d . 1 . C
  H12 0.5768(2) 0.1834(2) 0.30828(12) 0.086 Uiso calc R 1 . H
  C13 0.5921(2) 0.0342(2) 0.23955(12) 0.0691(5) Uani d . 1 . C
  H13 0.5528(2) -0.0404(2) 0.21347(12) 0.083 Uiso calc R 1 . H
  C14 0.7043(2) 0.0591(2) 0.22840(11) 0.0646(5) Uani d . 1 . C
  C15 0.7668(2) 0.1756(2) 0.25728(13) 0.0746(6) Uani d . 1 . C
  H15 0.7372(2) 0.2414(2) 0.28444(13) 0.089 Uiso calc R 1 . H
  C16 0.8730(2) 0.1942(3) 0.2457(2) 0.0891(7) Uani d . 1 . C
  H16 0.9140(2) 0.2730(3) 0.2646(2) 0.107 Uiso calc R 1 . H
  C17 0.9183(2) 0.0966(3) 0.2064(2) 0.0959(8) Uani d . 1 . C
  H17 0.9904(2) 0.1082(3) 0.1999(2) 0.115 Uiso calc R 1 . H
  C18 0.8568(2) -0.0174(3) 0.1771(2) 0.0957(8) Uani d . 1 . C
  H18 0.8869(2) -0.0830(3) 0.1501(2) 0.115 Uiso calc R 1 . H
  C19 0.7508(2) -0.0355(3) 0.18728(14) 0.0792(6) Uani d . 1 . C
  H19 0.7093(2) -0.1127(3) 0.16621(14) 0.095 Uiso calc R 1 . H
  C20 0.7572(2) 0.2214(3) 0.4924(2) 0.0802(6) Uani d . 1 . C
  H201 0.7737(5) 0.2288(19) 0.4438(3) 0.120 Uiso calc R 1 . H
  H202 0.7683(4) 0.1271(7) 0.5099(10) 0.120 Uiso calc R 1 . H
  H203 0.8058(2) 0.2819(13) 0.5272(8) 0.120 Uiso calc R 1 . H
  C21 0.6127(2) 0.4082(2) 0.45328(14) 0.0749(6) Uani d . 1 . C
  H211 0.6359(13) 0.4134(5) 0.4069(5) 0.112 Uiso calc R 1 . H
  H212 0.6533(11) 0.4755(3) 0.4881(4) 0.112 Uiso calc R 1 . H
  H213 0.5341(3) 0.4273(7) 0.4440(9) 0.112 Uiso calc R 1 . H
  C22 0.1238(3) 0.3782(3) 0.5494(2) 0.1108(10) Uani d . 1 . C
  H221 0.136(2)  0.4251(5) 0.5056(7) 0.166 Uiso calc R 1 . H
  H222 0.1728(14) 0.4166(6) 0.5936(7) 0.166 Uiso calc R 1 . H
  H223 0.0476(7) 0.3906(3) 0.5524(15) 0.166 Uiso calc R 1 . H
  C23 0.1390(3) 0.1492(3) 0.6146(2) 0.1057(9) Uani d . 1 . C
  H231 0.1888(16) 0.1911(17) 0.6574(2) 0.159 Uiso calc R 1 . H
  H232 0.159(2)  0.0532(7) 0.6112(6) 0.159 Uiso calc R 1 . H
  H233 0.0636(6) 0.155(2)  0.6203(8) 0.159 Uiso calc R 1 . H
  O24 0.20149(12) 0.0444(2) 0.29456(10) 0.0911(6) Uani d . 1 . O
  H24 0.2361(4) 0.023(4)  0.2631(9) 0.137 Uiso calc R 1 . H
  O25 0.36520(14) 0.0038(2) 0.23918(11) 0.1051(6) Uani d . 1 . O
  C1' 0.22941(14) 0.1341(2) 0.41615(12) 0.0641(5) Uani d . 1 . C
  C2' 0.3023(2) 0.1821(2) 0.48189(12) 0.0648(5) Uani d . 1 . C
  C3' 0.41804(15) 0.1929(2) 0.48892(11) 0.0616(5) Uani d . 1 . C
  C4' 0.45870(14) 0.1584(2) 0.42654(11) 0.0569(4) Uani d . 1 . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1 0.0542(8) 0.155(2) 0.0906(11) 0.0035(9) 0.0256(7) -0.0156(11)
  C2 0.0556(11) 0.0789(14) 0.099(2) 0.0043(10) 0.0333(10) 0.0131(11)
  C3 0.0507(10) 0.101(2) 0.108(2) 0.0008(11) 0.0268(11) 0.0177(14)
  C4 0.0474(10) 0.0846(15) 0.100(2) -0.0057(9) 0.0164(10) 0.0103(12)
  C5 0.0494(9) 0.0583(11) 0.0878(13) -0.0094(8) 0.0104(9) -0.0035(9)
  C6 0.0502(9) 0.0524(9) 0.0823(12) -0.0062(7) 0.0161(8) -0.0070(9)
  O7 0.0444(6) 0.0592(8) 0.0874(9) -0.0021(5) 0.0148(6) -0.0120(6)
  C8 0.0419(8) 0.0570(10) 0.0854(13) -0.0020(7) 0.0071(8) -0.0056(9)
  C9 0.0549(10) 0.0734(12) 0.0773(13) -0.0003(9) 0.0056(9) -0.0046(10)
  C10 0.0601(11) 0.0767(13) 0.0731(12) 0.0024(9) 0.0154(9) 0.0005(10)
  C11 0.0607(11) 0.0676(12) 0.0913(14) -0.0091(9) 0.0167(10) -0.0163(11)
  C12 0.0626(11) 0.0735(13) 0.0810(13) -0.0102(9) 0.0207(9) -0.0139(10)
  C13 0.0647(11) 0.0606(11) 0.0815(13) -0.0032(9) 0.0165(9) -0.0088(9)
  C14 0.0595(10) 0.0606(11) 0.0729(11) 0.0061(8) 0.0140(8) 0.0023(9)
  C15 0.0643(11) 0.0715(13) 0.0876(14) 0.0003(10) 0.0174(10) -0.0035(11)
  C16 0.0656(12) 0.092(2) 0.107(2) -0.0113(12) 0.0150(12) 0.0051(14)
  C17 0.0618(13) 0.124(2) 0.106(2) 0.0097(14) 0.0287(12) 0.012(2)
  C18 0.080(2) 0.103(2) 0.111(2) 0.0189(14) 0.0382(14) -0.003(2)
  C19 0.0750(13) 0.0733(14) 0.0916(15) 0.0071(10) 0.0246(11) -0.0076(11)
  C20 0.0451(10) 0.0820(15) 0.109(2) 0.0034(9) 0.0098(10) -0.0072(12)
  C21 0.0631(11) 0.0577(11) 0.102(2) -0.0043(9) 0.0157(10) 0.0004(10)
  C22 0.089(2) 0.080(2) 0.164(3) 0.0091(14) 0.033(2) 0.017(2)
  C23 0.104(2) 0.104(2) 0.115(2) -0.006(2) 0.039(2) 0.028(2)
  O24 0.0575(8) 0.1090(13) 0.1027(12) -0.0228(8) 0.0107(8) -0.0291(10)
  O25 0.0734(10) 0.136(2) 0.1072(13) -0.0311(10) 0.0234(9) -0.0551(12)
  C1' 0.0447(9) 0.0597(10) 0.0879(13) -0.0050(8) 0.0158(9) 0.0080(9)
  C2' 0.0504(9) 0.0639(11) 0.0828(12) 0.0024(8) 0.0210(8) 0.0064(9)
  C3' 0.0488(9) 0.0546(10) 0.0799(12) 0.0005(7) 0.0124(8) 0.0023(9)
  C4' 0.0426(8) 0.0451(9) 0.0825(12) -0.0012(7) 0.0136(8) 0.0000(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C2' . 1.345(3) yes
  O1 C2 . 1.466(2) yes
  C2 C23 . 1.503(3) yes
  C2 C3 . 1.503(4) ?
  C2 C22 . 1.515(4) yes
  C3 C4 . 1.317(4) ?
  C3 H3 . 0.93 ?
  C4 C1' . 1.463(2) ?
  C4 H4 . 0.93 ?
  C5 O24 . 1.344(2) yes
  C5 C1' . 1.384(3) ?
  C5 C6 . 1.434(2) ?
  C6 C4' . 1.422(3) ?
  C6 C11 . 1.463(3) yes
  O7 C4' . 1.360(2) yes
  O7 C8 . 1.471(2) yes
  C8 C9 . 1.496(3) ?
  C8 C21 . 1.517(3) yes
  C8 C20 . 1.525(3) yes
  C9 C10 . 1.326(3) ?
  C9 H9 . 0.93 ?
  C10 C3' . 1.450(3) ?
  C10 H10 . 0.93 ?
  C11 O25 . 1.247(3) yes
  C11 C12 . 1.476(3) yes
  C12 C13 . 1.317(3) yes
  C12 H12 . 0.93 ?
  C13 C14 . 1.464(3) yes
  C13 H13 . 0.93 ?
  C14 C19 . 1.387(3) ?
  C14 C15 . 1.390(3) ?
  C15 C16 . 1.385(3) ?
  C15 H15 . 0.93 ?
  C16 C17 . 1.378(4) ?
  C16 H16 . 0.93 ?
  C17 C18 . 1.366(4) ?
  C17 H17 . 0.93 ?
  C18 C19 . 1.374(3) ?
  C18 H18 . 0.93 ?
  C19 H19 . 0.93 ?
  C20 H201 . 0.96 ?
  C20 H202 . 0.96 ?
  C20 H203 . 0.96 ?
  C21 H211 . 0.96 ?
  C21 H212 . 0.96 ?
  C21 H213 . 0.96 ?
  C22 H221 . 0.96 ?
  C22 H222 . 0.96 ?
  C22 H223 . 0.96 ?
  C23 H231 . 0.96 ?
  C23 H232 . 0.96 ?
  C23 H233 . 0.96 ?
  O24 H24 . 0.82 ?
  C1' C2' . 1.397(3) ?
  C2' C3' . 1.404(3) ?
  C3' C4' . 1.391(3) ?
_cod_database_code 2008128