#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003829.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 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1703 _journal_page_last 1707 _publ_section_title ; Scalaradial, a Sesterterpenoid Metabolite from the Marine Sponge Cacospongia mollior ; _chemical_formula_sum 'C27 H40 O4' _chemical_formula_weight 428.58 _symmetry_cell_setting orthorhombic 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' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 12.139(3) _cell_length_b 14.635(3) _cell_length_c 27.951(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4966(2) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.15 _exptl_crystal_density_meas ? _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.54056 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 24 _cell_measurement_theta_max 28 _exptl_absorpt_coefficient_mu 0.559 _cell_measurement_temperature 293 _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 ? _exptl_crystal_colour 'colourless' _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD-4F' _diffrn_measurement_method '\w-2\q' _exptl_absorpt_correction_type 'empirical (DIFABS; Walker & Stuart, 1983)' _exptl_absorpt_correction_T_min 0.798 _exptl_absorpt_correction_T_max 1.000 _diffrn_reflns_number 5739 _reflns_number_total 5739 _reflns_number_observed 5031 _reflns_observed_criterion I>=2\s(I) _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 76 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 35 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 240 _diffrn_standards_decay_% 3 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.040 _refine_ls_wR_factor_obs 0.039 _refine_ls_goodness_of_fit_obs 0.89 _refine_ls_number_reflns 5031 _refine_ls_number_parameters 560 _refine_ls_hydrogen_treatment 'noref' _refine_ls_weighting_scheme ; 1/[\s^2^(F~o~) + (0.01F~o~)^2^ + 0.6] (Killean & Lawrence, 1969) ; _refine_ls_shift/esd_max 0.01 _refine_diff_density_max 0.15 _refine_diff_density_min -0.10 _refine_ls_extinction_method 'Stout & Jensen (1968)' _refine_ls_extinction_coef 9.2E-7(1) _atom_type_scat_source 'IntTabIV' 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