data_2000802
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1359
_journal_page_last  1361
_publ_section_title
;
16-(p-Butoxybenzylidene)androsta-1,4-diene-3,17-dione
;
loop_
_publ_author_name
 'Ogawa, Keiichiro'
 'Yoshimura, Shin'
 'Kaji, Makoto'
 'Kagawa, Hiroyuki'
 'Atsushi Kakuta'
_chemical_name_systematic
;       16-(p-butoxybenzylidene)androsta-1,4-diene-3,17-dione
;
_chemical_name_common  ?
_chemical_formula_moiety  'C30 H36 O3'
_chemical_formula_sum  'C30 H36 O3'
_chemical_formula_structural  ?
_chemical_formula_analytical  ?
_chemical_formula_weight  444.61
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  P_2ac_2ab
loop_
_symmetry_equiv_pos_as_xyz
 +x,+y,+z
 1/2-x,-y,1/2+z
 1/2+x,1/2-y,-z
 -x,1/2+y,1/2-z
_cell_length_a  10.928(4)
_cell_length_b  37.398(4)
_cell_length_c  6.139(4)
_cell_angle_alpha  90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma  90.00000
_cell_volume  2509(2)
_cell_formula_units_Z  4
_cell_measurement_reflns_used  25
_cell_measurement_theta_min  49.7
_cell_measurement_theta_max  72.5
_cell_measurement_temperature  297
_exptl_crystal_description  rectangular
_exptl_crystal_colour  colourless
_exptl_crystal_size_max  0.45
_exptl_crystal_size_mid  0.4
_exptl_crystal_size_min  0.4
_exptl_crystal_density_diffrn  1.177
_exptl_crystal_density_meas  1.124
_exptl_crystal_density_method  ?
_exptl_crystal_F_000  960.0
_exptl_absorpt_coefficient_mu  0.55
_exptl_absorpt_correction_type  none
_exptl_absorpt_process_details  'Absorption correction not applied'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_diffrn_ambient_temperature  297
_diffrn_radiation_wavelength  1.54184
_diffrn_radiation_source  xray_tube
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device  'Rigaku AFC6A'
_diffrn_measurement_method  \q/2\q
_diffrn_reflns_number  2246
_diffrn_reflns_av_R_equivalents  .004
_diffrn_reflns_av_sigmaI/netI  .006
_diffrn_reflns_theta_min  2.36
_diffrn_reflns_theta_max  60
_diffrn_reflns_limit_h_min  -11
_diffrn_reflns_limit_h_max  12
_diffrn_reflns_limit_k_min  -27
_diffrn_reflns_limit_k_max  42
_diffrn_reflns_limit_l_min  -3
_diffrn_reflns_limit_l_max  6
_diffrn_reflns_reduction_process  perpendicular_monochr_Lp
_diffrn_standards_number  3
_diffrn_standards_interval_count  150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%  0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 4 0 0
 0 13 2
 0 1 1
_reflns_number_total  2189
_reflns_number_observed  1922
_reflns_observed_criterion  refl_observed_if_Inet_>_2.000_\s(Inet)
_refine_ls_structure_factor_coef  F
_refine_ls_matrix_type  full
_refine_ls_R_factor_all  .057
_refine_ls_R_factor_obs  .05
_refine_ls_wR_factor_all  .059
_refine_ls_wR_factor_obs  .058
_refine_ls_goodness_of_fit_all  2.441
_refine_ls_goodness_of_fit_obs  2.58
_refine_ls_number_reflns  1922
_refine_ls_number_parameters  442
_refine_ls_number_restraints  72
_refine_ls_number_constraints  0
_refine_ls_hydrogen_treatment  'Bond lengths and angles restrained'
_refine_ls_weighting_scheme  'calc w=1/(\s^2^(F)+0.0002F^2^)'
_refine_ls_shift/esd_max  .507
_refine_ls_shift/esd_mean  .057
_refine_diff_density_max  .176
_refine_diff_density_min  -.267
_refine_ls_extinction_method  none
_refine_ls_abs_structure_Flack  0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 C ? .017 .009 IntTabIV_Table_2.2B
 H ? 0 0 IntTabIV_Table_2.2B
 O ? .047 .032 IntTabIV_Table_2.2B
       'Rigaku AFC6A, MSC/AFC diffractometer control software'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
 C1 .3082(5) .08860(10)
       .5591(8) .070(3) Uani ? ?
 C2 .4073(5) .06940(10)
       .5104(9) .081(3) Uani ? ?
 C3 .5195(5) .07280(10)
       .6310(10)
         .086(3) Uani ? ?
 C4 .5190(4) .09840(10)
       .8080(10)
         .075(3) Uani ? ?
 C5 .4218(3) .11820(10)
       .8585(7) .057(2) Uani ? ?
 C6 .4265(4) .14620(10)
       1.0369(8) .061(2) Uani ? ?
 C7 .4018(4) .18310(10)
       .9354(7) .056(2) Uani ? ?
 C8 .2818(3) .18395(9) .8097(6) .046(2) Uani ? ?
 C9 .2751(3) .15351(9) .6393(6) .048(2) Uani ? ?
 C10 .3020(3) .11556(9) .7392(6) .053(2) Uani ? ?
 C11 .2641(3) .21898(9) .6887(6) .047(2) Uani ? ?
 C12 .1417(3) .22120(10)
        .5666(6) .053(2) Uani ? ?
 C13 .1341(4) .19140(10)
        .3998(7) .067(3) Uani ? ?
 C14 .1559(4) .15510(10)
        .5079(7) .063(2) Uani ? ?
 C15 .2746(4) .25553(9) .8033(7) .052(2) Uani ? ?
 C16 .2185(3) .28080(10)
        .6394(6) .056(2) Uani ? ?
 C17 .1501(4) .25870(10)
        .4749(7) .064(2) Uani ? ?
 C18 .2000(4) .10350(10)
        .8960(8) .068(3) Uani ? ?
 C19 .0305(4) .22100(10)
        .7212(8) .066(3) Uani ? ?
 C20 .2175(4) .31640(10)
        .6229(7) .063(2) Uani ? ?
 C21 .2676(3) .34360(10)
        .7646(7) .059(2) Uani ? ?
 C22 .3098(4) .33710(10)
        .9767(8) .063(2) Uani ? ?
 C23 .3520(4) .36420(10)
        1.1071(9) .067(3) Uani ? ?
 C24 .3505(4) .39960(10)
        1.0351(9) .068(3) Uani ? ?
 C25 .3077(5) .40660(10)
        .8261(9) .084(3) Uani ? ?
 C26 .2676(6) .37950(10)
        .7008(9) .080(3) Uani ? ?
 C27 .3741(6) .46160(10)
        1.1320(10)
           .098(4) Uani ? ?
 C28 .4114(7) .48260(10)
        1.3260(10)
           .110(5) Uani ? ?
 C29 .5406(9) .4773(2) 1.383(3) .170(8) Uani ? ?
 C30 .5930(10)
    .4992(3) 1.564(2) .182(9) Uani ? ?
 O1 .6100(3) .05480(9) .5861(9) .122(3) Uani ? ?
 O2 .1126(3) .26883(8) .2979(5) .086(2) Uani ? ?
 O3 .3904(3) .42417(7) 1.1827(6) .081(2) Uani ? ?
 H1 .232(4) .0851(9) .480(6) .09(2) Uiso ? ?
 H2 .406(2) .0520(10)
        .370(10)
         .14(2) Uiso ? ?
 H4 .592(3) .1036(7) .879(5) .060(10)
            Uiso ? ?
 H61 .361(4) .1412(8) 1.150(7) .090(10)
           Uiso ? ?
 H62 .507(3) .1454(7) 1.109(5) .070(10)
           Uiso ? ?
 H71 .397(3) .2011(8) 1.051(5) .070(10)
           Uiso ? ?
 H72 .472(3) .1894(6) .832(7) .070(10)
          Uiso ? ?
 H8 .218(2) .1811(8) .900(4) .043(9) Uiso ? ?
 H9 .343(3) .1559(6) .543(5) .046(9) Uiso ? ?
 H11 .323(3) .2210(5) .589(5) .044(9) Uiso ? ?
 H131 .056(3) .1920(7) .331(6) .070(10)
           Uiso ? ?
 H132 .198(4) .1958(7) .280(6) .080(10)
           Uiso ? ?
 H141 .084(3) .1494(6) .616(7) .080(10)
           Uiso ? ?
 H142 .150(4) .1344(8) .385(6) .080(10)
           Uiso ? ?
 H151 .224(4) .2557(5) .932(7) .080(10)
           Uiso ? ?
 H152 .358(3) .2616(5) .818(5) .033(7) Uiso ? ?
 H181 .186(3) .1220(10)
       1.004(8) .11(2) Uiso ? ?
 H182 .118(3) .1000(10)
       .808(4) .090(10)
          Uiso ? ?
 H183 .218(3) .0800(10)
       .950(7) .10(2) Uiso ? ?
 H191 -.042(3) .2250(10)
        .640(4) .090(10)
           Uiso ? ?
 H192 .016(3) .1970(10)
       .775(7) .10(2) Uiso ? ?
 H193 .036(2) .2410(10)
       .821(7) .09(2) Uiso ? ?
 H20 .172(4) .3281(7) .492(9) .12(2) Uiso ? ?
 H22 .310(4) .3140(10)
      1.032(4) .090(10)
          Uiso ? ?
 H23 .377(4) .3596(5) 1.256(7) .080(10)
           Uiso ? ?
 H25 .308(4) .4300(10)
      .771(5) .10(2) Uiso ? ?
 H26 .231(4) .3833(4) .601(8) .08(2) Uiso ? ?
 H271 .435(5) .4670(10)
       1.004(8) .13(2) Uiso ? ?
 H272 .280(5) .4650(10)
       1.107(6) .13(2) Uiso ? ?
 H281 .397(4) .5100(10)
       1.295(4) .080(10)
           Uiso ? ?
 H282 .356(5) .4760(10)
       1.457(8) .13(3) Uiso ? ?
 H291 .557(2) .454(2) 1.390(10)
         .16(3) Uiso ? ?
 H292 .594(4) .483(3) 1.250(10)
         .27(7) Uiso ? ?
 H301 .581(7) .524(2) 1.535(8) .18(3) Uiso ? ?
 H302 .523(7) .502(3) 1.700(10)
         .30(8) Uiso ? ?
 H303 .660(10)
    .485(2) 1.64(2) .40(10)
           Uiso ? ?