#------------------------------------------------------------------------------ #$Date: 2016-02-01 11:01:27 +0000 (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 \w-2\q _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