#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003543.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_2003543 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1202 _journal_page_last 1204 _publ_section_title ; Senecivernine Dihydrate ; _chemical_formula_moiety 'C18 H29 N1 O7' _chemical_formula_sum 'C18 H29 N O7' _[local]_cod_chemical_formula_sum_orig 'C18 H29 N1 O7' _chemical_formula_weight 371.43 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.232(3) _cell_length_b 14.964(7) _cell_length_c 6.826(4) _cell_angle_alpha 93.81(4) _cell_angle_beta 98.02(3) _cell_angle_gamma 104.37(3) _cell_volume 997.0(8) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.237 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 18 _cell_measurement_theta_min 9.0 _cell_measurement_theta_max 15.0 _exptl_absorpt_coefficient_mu 0.095 _cell_measurement_temperature 295(1) _exptl_crystal_description 'large needles' _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.30 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colourless' _chemical_compound_source 'natural product crystallized from water' _diffrn_measurement_device 'Rigaku AFC-6S' _diffrn_measurement_method '\w-2\q' _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 3742 _reflns_number_total 3525 _reflns_number_observed 1864 _reflns_observed_criterion I>2\s(I) _diffrn_reflns_av_R_equivalents 0.041 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 100 _diffrn_standards_decay_% -36.1 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0802 _refine_ls_wR_factor_obs 0.0804 _refine_ls_goodness_of_fit_obs 3.43 _refine_ls_number_reflns 1864 _refine_ls_number_parameters 488 _refine_ls_hydrogen_treatment 'H atoms were refined as riding' _refine_ls_weighting_scheme 'w = 1/[\s^2^(F~o~) + 0.019F~o~^2^]' _refine_ls_shift/esd_max 0.02 _refine_diff_density_max 0.33 _refine_diff_density_min -0.28 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source ; Cromer & Mann (1968); Stewart, Davidson & Simpson (1965) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv O1 .6292 .6472 .2677 11.7(5) O2 .6468(10) .6587(6) .8545(12) 6.5(3) O3 -.2825(9) .4869(5) .739(2) 6.8(4) O4 -.2299(16) .5154(10) .346(2) 12.9(5) C1a .0502(15) .7023(11) .726(2) 5.7(4) C2a .0602(17) .6766(12) .908(2) 6.8(4) C3a -.0190(18) .7226(12) 1.034(2) 8.2(5) N4a -.0883(13) .7734(9) .896(2) 6.4(4) C5a -.0654(18) .8742(14) .962(3) 8.9(6) C6a -.0602(15) .9214(11) .776(2) 6.9(5) C7a .0203(15) .8674(10) .666(2) 5.1(4) C8a -.0415(15) .7667(11) .706(2) 5.9(4) C9a .0999(15) .6600(10) .556(2) 5.5(5) O10a .2105(12) .7266(8) .4836(18) 5.9(3) C11a .3394(16) .7251(10) .552(2) 5.0(4) C12a .4419(15) .7928(10) .451(2) 5.2(4) C13a .4333(16) .8949(10) .525(2) 5.1(4) C14a .4477(14) .9121(9) .759(2) 4.0(3) C15a .3863(15) .9885(9) .806(2) 4.8(3) C16a .2416(14) .9762(9) .717(2) 4.2(3) O17a .1650(12) .8932(8) .7533(17) 4.9(3) C18a .3993(18) .7750(12) .230(2) 7.7(4) C19a .5387(19) .9677(12) .444(2) 8.2(5) C20a .5967(14) .9255(11) .869(2) 5.9(4) C21a .4459(18) 1.0690(11) .919(3) 7.8(5) O22a .3673(13) .6736(9) .667(2) 7.0(4) O23a .5711(12) .7829(8) .5163(19) 6.4(4) O24a .1961(13) 1.0284(9) .622(2) 7.1(4) C1b .3377(15) .4382(10) .410(2) 5.3(5) C2b .3237(15) .4541(10) .602(3) 5.9(5) C3b .3850(17) .3997(14) .736(2) 8.4(5) N4b .4716(13) .3602(10) .615(2) 6.9(4) C5b .4606(18) .2603(12) .631(3) 7.9(5) C6b .4406(19) .2182(15) .416(4) 9.7(6) C7b .3601(15) .2712(10) .302(3) 6.0(5) C8b .4251(14) .3713(10) .401(2) 5.3(5) C9b .3009(16) .4863(11) .243(2) 7.0(4) O10b .1850(12) .4249(9) .1023(19) 6.5(4) C11b .0590(15) .4290(10) .119(2) 5.2(4) C12b -.0469(15) .3647(11) -.035(2) 5.4(5) C13b -.0465(15) .2609(9) -.002(2) 4.2(4) C14b -.0640(14) .2401(10) .216(2) 4.5(4) C15b -.0056(15) .1577(9) .263(2) 5.2(4) C16b .1370(14) .1667(9) .237(2) 4.6(4) O17b .2200(11) .2490(8) .3339(18) 4.6(3) C18b -.0207(16) .3854(11) -.245(2) 6.7(4) C19b -.1426(16) .1898(11) -.155(2) 6.8(4) C20b -.2058(16) .2268(13) .259(3) 8.0(5) C21b -.0747(18) .0775(12) .313(3) 9.1(5) O22b .0326(15) .4830(9) .240(2) 10.0(4) O23b -.1809(13) .3736(9) -.013(2) 7.6(4) O24b .1784(13) .1126(8) .138(2) 7.8(4) H01 .5866 .7303 .4472 0.077(6) H02 -.1810 .4371 -.0069 0.077(6) H03 .6540 .6370 .1406 0.077(6) H04 .6287 .5915 .3275 0.077(6) H05 .6192 .6471 .7149 0.077(6) H06 .7132 .7169 .8761 0.077(6) H07 -.3061 .5449 .7466 0.077(6) H08 -.3632 .4399 .7500 0.077(6) H09 -.1758 .4747 .3147 0.077(6) H010 -.2520 .5019 .4732 0.077(6) H1 .1108 .6346 .9538 0.077(6) H2 .0408 .7640 1.1388 0.077(6) H3 -.0835 .6777 1.0876 0.077(6) H4 .0184 .8967 1.0509 0.077(6) H5 -.1384 .8841 1.0251 0.077(6) H6 -.1490 .9151 .7046 0.077(6) H7 -.0135 .9854 .8038 0.077(6) H8 .0152 .8777 .5293 0.077(6) H9 -.1083 .7405 .5923 0.077(6) H10 .0256 .6380 .4493 0.077(6) H11 .1332 .6094 .5980 0.077(6) H12 .3447 .9002 .4732 0.077(6) H13 .3988 .8578 .8074 0.077(6) H14 .3099 .7829 .1951 0.077(6) H15 .3996 .7134 .1867 0.077(6) H16 .4615 .8175 .1674 0.077(6) H17 .5272 .9553 .3038 0.077(6) H18 .6281 .9658 .5011 0.077(6) H19 .5263 1.0274 .4776 0.077(6) H20 .6293 .8738 .8309 0.077(6) H21 .5971 .9302 1.0087 0.077(6) H22 .6543 .9805 .8352 0.077(6) H23 .5395 1.0822 .9766 0.077(6) H24 .3972 1.1153 .9276 0.077(6) H25 .2694 .4960 .6229 0.077(6) H26 .4391 .4377 .8499 0.077(6) H27 .3170 .3519 .7758 0.077(6) H28 .5417 .2519 .7051 0.077(6) H29 .3845 .2332 .6925 0.077(6) H30 .3925 .1545 .4033 0.077(6) H31 .5263 .2243 .3731 0.077(6) H32 .3606 .2601 .1636 .077(6) H33 .4909 .3975 .3210 0.077(6) H34 .2752 .5396 .2901 0.077(6) H35 .3772 .5048 .1764 0.077(6) H36 .0417 .2556 -.0199 0.077(6) H37 -.0140 .2937 .3027 0.077(6) H38 .0677 .3796 -.2604 0.077(6) H39 -.0260 .4467 -.2636 0.077(6) H40 -.0875 .3427 -.3400 0.077(6) H41 -.1279 .2056 -.2837 0.077(6) H42 -.2341 .1881 -.1396 0.077(6) H43 -.1268 .1307 -.1372 0.077(6) H44 -.2374 .2796 .2275 0.077(6) H45 -.2067 .2193 .3956 0.077(6) H46 -.2638 .1732 .1800 0.077(6) H47 -.1663 .0699 .3380 0.077(6) H48 -.0287 .0310 .3479 0.077(6) _cod_database_code 2003543