#------------------------------------------------------------------------------
#$Date: 2016-02-01 13:01:27 +0200 (Mon, 01 Feb 2016) $
#$Revision: 175356 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/38/2003829.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_2003829
loop_
_publ_author_name
'Puliti, R.'
'Mattia, C. A.'
'Mazzarella, L.'
_publ_section_title
;
 Scalaradial, a Sesterterpenoid Metabolite from the Marine Sponge
 Cacospongia mollior
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1703
_journal_page_last               1707
_journal_paper_doi               10.1107/S0108270195002034
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        ?
_chemical_formula_sum            'C27 H40 O4'
_chemical_formula_weight         428.58
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.139(3)
_cell_length_b                   14.635(3)
_cell_length_c                   27.951(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      24
_cell_volume                     4966(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5739
_diffrn_reflns_theta_max         76
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.15
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prisms
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       9.2E-7(1)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.89
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     560
_refine_ls_number_reflns         5031
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
1/[\s^2^(F~o~) + (0.01F~o~)^2^ + 0.6]
(Killean & Lawrence, 1969)
;
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          5031
_reflns_number_total             5739
_reflns_observed_criterion       I>=2\s(I)
_cod_database_code               2003829
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
O1 .9464(3) .4437(2) .22115(9) 12.42(8)
O2 1.1818(2) .5508(2) .18438(7) 8.42(6)
O3 .9306(1) .45801(9) .33294(6) 4.79(3)
O4 .7917(2) .3602(1) .31987(8) 7.68(5)
C1 .7789(2) .5075(2) .4643(1) 6.26(7)
C2 .7465(3) .4984(2) .5169(1) 7.86(8)
C3 .8386(3) .5314(2) .5495(1) 7.47(8)
C4 .8760(2) .6292(2) .54024(9) 5.82(6)
C5 .9027(2) .6376(2) .48583(9) 4.92(5)
C6 .9505(2) .7297(2) .47089(9) 5.45(5)
C7 1.0050(2) .7234(2) .42192(9) 5.14(5)
C8 .9265(2) .6905(2) .38221(8) 4.63(5)
C9 .8674(2) .6025(1) .39979(8) 4.45(5)
C10 .8121(2) .6057(2) .45017(9) 5.06(5)
C11 .7933(2) .5653(2) .35951(9) 5.23(5)
C12 .8620(2) .5346(2) .31716(9) 5.01(5)
C13 .9379(2) .6097(2) .29715(8) 4.79(5)
C14 .9989(2) .6599(2) .33872(8) 4.62(5)
C15 1.0733(2) .7365(2) .31953(9) 5.97(6)
C16 1.1329(2) .7115(2) .27551(9) 5.91(6)
C17 1.1146(2) .6356(2) .25054(9) 5.43(5)
C18 1.0283(2) .5661(2) .26470(9) 5.33(5)
C19 .9762(3) .5210(2) .2212(1) 7.64(8)
C20 1.1861(3) .6181(2) .20966(9) 6.74(7)
C21 .9820(3) .6454(2) .5694(1) 7.52(8)
C22 .7895(3) .6982(2) .5582(1) 7.74(8)
C23 .7071(2) .6654(2) .4494(1) 6.51(7)
C24 .8483(2) .7708(2) .3699(1) 6.15(6)
C25 .8661(2) .6744(2) .26655(9) 5.99(6)
C26 .8840(2) .3745(2) .33179(9) 5.41(5)
C27 .9642(2) .3038(2) .3485(1) 6.38(7)
O51 .4154(2) .2252(1) .22041(8) 8.95(6)
O52 .6549(2) .3350(1) .18975(7) 7.54(5)
O53 .4341(1) .24608(9) .34007(6) 4.92(3)
O54 .3269(2) .1218(1) .33599(7) 7.54(5)
C51 .2589(3) .2907(2) .4685(1) 6.86(7)
C52 .2286(3) .2864(2) .5218(1) 8.21(8)
C53 .3166(3) .3313(2) .5524(1) 8.12(8)
C54 .3423(2) .4316(2) .53911(9) 6.34(7)
C55 .3665(2) .4345(2) .48443(9) 5.19(5)
C56 .3995(2) .5287(2) .46590(9) 5.90(6)
C57 .4515(2) .5228(2) .41641(9) 5.51(6)
C58 .3771(2) .4759(2) .37886(8) 4.48(5)
C59 .3357(2) .3844(2) .40050(8) 4.44(5)
C60 .2799(2) .3896(2) .45077(9) 5.08(5)
C61 .2713(2) .3307(2) .36266(9) 5.02(5)
C62 .3452(2) .3031(2) .32131(8) 4.72(5)
C63 .3997(2) .3852(2) .29663(8) 4.42(5)
C64 .4507(2) .4509(1) .33460(8) 4.41(4)
C65 .5010(2) .5352(2) .30984(9) 5.46(5)
C66 .5703(2) .5099(2) .26861(9) 5.47(5)
C67 .5688(2) .4280(2) .24769(8) 5.08(5)
C68 .4949(2) .3516(2) .26310(8) 4.79(5)
C69 .4460(3) .3029(2) .2201(1) 6.37(6)
C70 .6482(2) .4088(2) .2099(1) 6.39(6)
C71 .4466(3) .4604(3) .5669(1) 8.9(1)
C72 .2480(3) .4942(2) .5555(1) 7.49(7)
C73 .1677(2) .4385(2) .4491(1) 6.60(7)
C74 .2845(2) .5446(2) .3658(1) 6.00(6)
C75 .3116(2) .4321(2) .26550(9) 5.62(6)
C76 .4155(3) .1562(2) .34416(9) 5.65(6)
C77 .5168(3) .1082(2) .3592(1) 7.93(8)
H1 .7134 .4880 .4437 6.26
H2 .8439 .4651 .4578 6.26
H3 .7302 .4314 .5242 7.86
H4 .6776 .5366 .5230 7.86
H5 .9046 .4892 .5449 7.47
H6 .8116 .5272 .5839 7.47
H7 .9635 .5899 .4827 4.92
H8 1.0077 .7495 .4954 5.45
H9 .8886 .7768 .4695 5.45
H10 1.0692 .6786 .4241 5.14
H11 1.0337 .7865 .4128 5.14
H12 .9281 .5562 .4067 4.44
H13 .7405 .6155 .3487 5.23
H14 .7492 .5111 .3721 5.23
H15 .8089 .5171 .2903 5.01
H16 1.0476 .6108 .3536 4.62
H17 1.1295 .7527 .3452 5.97
H18 1.0253 .7922 .3124 5.97
H19 1.1922 .7551 .2634 5.91
H20 1.0674 .5165 .2839 5.33
H21 .9665 .5586 .1907 7.64
H22 1.2441 .6661 .2017 6.74
H21A 1.0451 .6089 .5548 7.52
H21B .9699 .6249 .6039 7.52
H21C 1.0012 .7133 .5689 7.52
H22A .7891 .6986 .5947 7.74
H22B .7136 .6798 .5459 7.74
H22C .8087 .7618 .5459 7.74
H23A .7281 .7321 .4547 6.51
H23B .6550 .6447 .4759 6.51
H23C .6690 .6589 .4171 6.51
H24A .8250 .8030 .4006 6.15
H24B .7802 .7463 .3528 6.15
H24C .8882 .8161 .3482 6.15
H25A .8324 .6388 .2388 5.99
H25B .8048 .7011 .2872 5.99
H25C .9138 .7261 .2534 5.99
H27A 1.0282 .2999 .3249 6.38
H27B .9258 .2419 .3505 6.38
H27C .9934 .3214 .3814 6.38
H51 .1957 .2633 .4490 6.86
H52 .3285 .2530 .4630 6.86
H53 .2207 .2196 .5317 8.21
H54 .1555 .3193 .5269 8.21
H55 .3874 .2943 .5490 8.12
H56 .2908 .3297 .5871 8.12
H57 .4335 .3925 .4825 5.19
H58 .4548 .5570 .4889 5.90
H59 .3310 .5689 .4640 5.90
H60 .5230 .4865 .4190 5.51
H61 .4685 .5874 .4049 5.51
H62 .4045 .3479 .4092 4.44
H63 .2088 .3705 .3499 5.02
H64 .2392 .2833 .3779 5.02
H65 .2969 .2700 .2969 4.72
H66 .5117 .4137 .3504 4.41
H67 .5481 .5697 .3339 5.46
H68 .4387 .5763 .2982 5.46
H69 .6227 .5579 .2552 5.47
H70 .5429 .3072 .2819 4.79
H71 .4385 .3388 .1889 6.37
H72 .7008 .4595 .1997 6.39
H71A .4342 .4508 .6026 8.89
H71B .5118 .4219 .5559 8.89
H71C .4627 .5277 .5605 8.89
H72A .2451 .4953 .5920 7.48
H72B .1751 .4702 .5424 7.48
H72C .2613 .5588 .5431 7.48
H73A .1189 .4148 .4761 6.59
H73B .1307 .4259 .4170 6.59
H73C .1793 .5071 .4531 6.59
H74A .3129 .5894 .3407 6.00
H74B .2612 .5796 .3957 6.00
H74C .2185 .5099 .3524 6.00
H75A .2549 .4630 .2870 5.62
H75B .2735 .3845 .2446 5.62
H75C .3482 .4799 .2442 5.62
H77A .5628 .1503 .3803 7.93
H77B .5614 .0902 .3297 7.93
H77C .4963 .0509 .3780 7.93
