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data_CSD_CIF_RUVROP
_audit_creation_date 1998-03-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RUVROP
_chemical_formula_sum 'C18 H22 O5'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 10.399(1)
_cell_length_b 5.806(1)
_cell_length_c 28.126(2)
_cell_angle_alpha 90
_cell_angle_beta 93.02(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.34132(11) 0.6362(2) 0.41707(4)
O2 O 0.19905(12) 0.3114(2) 0.44747(4)
O3 O 0.00106(10) 0.2113(2) 0.24119(3)
O4 O -0.34932(10) 0.3466(2) 0.09287(4)
O5 O -0.23090(11) 0.6997(2) 0.06126(4)
C1 C 0.1979(2) 0.4259(3) 0.30278(6)
C2 C 0.2731(2) 0.5587(3) 0.33436(6)
C3 C 0.27195(13) 0.5172(3) 0.38276(5)
C4 C 0.19447(14) 0.3404(3) 0.39922(5)
C5 C 0.11923(15) 0.2122(3) 0.36742(5)
C6 C 0.12075(14) 0.2532(3) 0.31854(5)
C7 C 0.0401(2) 0.1024(3) 0.28498(6)
C8 C -0.0970(2) 0.3790(4) 0.24672(6)
C9 C -0.13503(14) 0.4744(3) 0.19863(5)
C10 C -0.22677(14) 0.3622(3) 0.16910(5)
C11 C -0.25912(13) 0.4425(3) 0.12400(5)
C12 C -0.19664(14) 0.6371(3) 0.10690(5)
C13 C -0.1070(2) 0.7506(3) 0.13628(6)
C14 C -0.0771(2) 0.6689(3) 0.18182(6)
C15 C 0.4142(2) 0.8291(4) 0.40262(9)
C16 C 0.1244(3) 0.1301(5) 0.46593(7)
C17 C -0.4182(2) 0.1514(4) 0.10831(8)
C18 C -0.1582(3) 0.8793(4) 0.04052(8)
H1 H 0.1995(14) 0.4544(27) 0.2689(6)
H2 H 0.3262(15) 0.6808(29) 0.3231(6)
H3 H 0.0640(14) 0.0981(26) 0.3785(5)
H4 H 0.0898(15) -0.0315(33) 0.2742(6)
H5 H -0.0367(15) 0.0514(28) 0.3032(6)
H6 H -0.0621(16) 0.5027(31) 0.2703(6)
H7 H -0.1704(16) 0.3026(28) 0.2615(6)
H8 H -0.2662(14) 0.2259(28) 0.1809(5)
H9 H -0.0614(15) 0.8829(29) 0.1244(6)
H10 H -0.0152(17) 0.7465(30) 0.2026(6)
H11 H 0.4508(20) 0.8929(36) 0.4324(8)
H12 H 0.3628(20) 0.9430(39) 0.3854(7)
H13 H 0.4798(18) 0.7769(32) 0.3802(6)
H14 H 0.0237(21) 0.1626(34) 0.4592(7)
H15 H 0.1424(23) -0.0307(47) 0.4520(8)
H16 H 0.1458(18) 0.1311(31) 0.4986(7)
H17 H -0.4707(18) 0.1101(31) 0.0806(7)
H18 H -0.3618(18) 0.0217(36) 0.1175(7)
H19 H -0.4748(18) 0.1914(32) 0.1349(7)
H20 H -0.0615(24) 0.8365(39) 0.0402(8)
H21 H -0.1931(18) 0.8916(35) 0.0089(8)
H22 H -0.1690(21) 1.0305(43) 0.0581(8)
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Originally posted by cluster8676 at 2011-04-28 09:20:44:
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_audit_creation_date 1998-03-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RUVROP
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