data_2005547
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	2597
_journal_page_last    	2599
_publ_section_title    	
;
Product of a Novel Carbocyclic Enlargement in Aqueous Media:
9\b-tert-Butoxy-4-(E)-ethylidene-8\b-methyl-5-oxobicyclo[6.3.0]undecan-2\b-
carboxylic Acid Methyl Ester
;
_chemical_formula_sum    	'C20 H32 O4'
_chemical_formula_structural    	'C20 H32 O4'
_chemical_formula_weight    	336.48
_symmetry_cell_setting    	'orthorhombic'
_symmetry_space_group_name_h-m    	'P 21 21 21                      '
_cell_length_a    	5.8088(3)
_cell_length_b    	17.976(2)
_cell_length_c    	18.213(2)
_cell_angle_alpha    	90.000
_cell_angle_beta    	90.000
_cell_angle_gamma    	90.000
_cell_volume    	1901.8(5)
_cell_formula_units_z    	4
_exptl_crystal_density_diffrn    	1.1175
_cell_measurement_temperature    	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    O1 0.3745(4) 0.3927(1) 0.9189(1) 0.0467(6)
    O2 0.0089(5) 0.1819(1) 0.7201(2) 0.0685(8)
    O3 0.2440(4) 0.0930(1) 0.7573(2) 0.0635(7)
    O4 0.7828(6) 0.3995(2) 0.6072(2) 0.105(1)
    C1 0.5135(5) 0.2535(2) 0.7780(2) 0.0354(7)
    C2 0.4021(5) 0.3296(2) 0.8000(2) 0.0366(8)
    C3 0.4860(7) 0.3974(2) 0.7564(2) 0.0450(8)
    C4 0.4371(7) 0.4059(2) 0.6738(2) 0.055(1)
    C5 0.6143(8) 0.3656(2) 0.6292(2) 0.059(1)
    C6 0.5877(6) 0.2843(2) 0.6132(2) 0.0453(9)
    C7 0.3798(6) 0.2438(2) 0.6410(2) 0.0472(9)
    C8 0.4182(5) 0.2040(2) 0.7150(2) 0.0363(8)
    C9 0.5411(7) 0.2095(2) 0.8494(2) 0.056(1)
    C10 0.4915(8) 0.2613(2) 0.9118(2) 0.056(1)
    C11 0.5004(7) 0.3385(2) 0.8789(2) 0.0420(8)
    C12 0.7536(7) 0.2511(2) 0.5741(2) 0.0532(9)
    C13 0.7640(8) 0.1718(3) 0.5530(2) 0.069(1)
    C14 0.2004(6) 0.1611(2) 0.7320(2) 0.0401(8)
    C15 0.0431(8) 0.0472(2) 0.7709(3) 0.074(1)
    C16 0.4986(7) 0.4422(2) 0.9684(2) 0.0478(9)
    C17 0.6490(8) 0.4004(2) 1.0210(2) 0.068(1)
    C18 0.3098(8) 0.4810(2) 1.0089(2) 0.065(1)
    C19 0.6398(8) 0.4975(2) 0.9238(2) 0.064(1)
    C20 0.1384(6) 0.3287(2) 0.8028(2) 0.052(1)
    H13a 0.7675 0.1677 0.5010 0.0827
    H13b 0.6323 0.1467 0.5715 0.0827
    H13c 0.8991 0.1499 0.5730 0.0827
    H15a 0.0904 0.0002 0.7895 0.0894
    H15b -0.0391 0.0403 0.7264 0.0894
    H15c -0.0535 0.0711 0.8058 0.0894
    H17a 0.6985 0.4328 1.0590 0.0812
    H17b 0.7794 0.3815 0.9956 0.0812
    H17c 0.5646 0.3603 1.0417 0.0812
    H18a 0.2276 0.4462 1.0376 0.0779
    H18b 0.3741 0.5181 1.0399 0.0779
    H18c 0.2079 0.5038 0.9745 0.0779
    H19a 0.7513 0.4714 0.8956 0.0769
    H19b 0.7153 0.5311 0.9560 0.0769
    H19c 0.5409 0.5244 0.8918 0.0769
    H20a 0.0849 0.3730 0.8255 0.0621
    H20b 0.0879 0.2868 0.8302 0.0621
    H20c 0.0790 0.3258 0.7543 0.0621
    H1 0.6512 0.2679 0.7537 0.0425
    H3a 0.6487 0.3986 0.7617 0.0540
    H3b 0.4208 0.4398 0.7795 0.0540
    H4a 0.4397 0.4572 0.6613 0.0655
    H4b 0.2894 0.3859 0.6632 0.0655
    H7a 0.3368 0.2076 0.6055 0.0566
    H7b 0.2584 0.2787 0.6468 0.0566
    H8 0.5428 0.1700 0.7106 0.0436
    H9a 0.6940 0.1910 0.8533 0.0674
    H9b 0.4359 0.1690 0.8502 0.0674
    H10a 0.6043 0.2561 0.9492 0.0673
    H10b 0.3433 0.2516 0.9317 0.0673
    H11 0.6539 0.3567 0.8796 0.0504
    H12 0.8772 0.2817 0.5582 0.0638