#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003795.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_2003795
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume     C51
_journal_page_first     1581
_journal_page_last     1583
_publ_section_title
;
17\b-Hydroxy-3-methoxyestra-1,3,5(10)-triene-6,7-dione-7-Oxime
;
_chemical_formula_moiety     'C19 H23 N1 O4'
_chemical_formula_sum     'C19 H23 N1 O4'
_chemical_formula_weight     329.40
_symmetry_cell_setting     tetragonal
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,1/2+z'
    '1/2-y,1/2+x,1/4+z'
    '1/2+y,1/2-x,3/4+z'
    '1/2-x,1/2+y,1/4-z'
    '1/2+x,1/2-y,3/4-z'
    'y,x,-z'
    '-y,-x,1/2-z'
_symmetry_space_group_name_H-M     'P 41 21 2'
_cell_length_a     9.441(1)
_cell_length_b     9.441(2)
_cell_length_c     39.253(5)
_cell_angle_alpha     90.
_cell_angle_beta     90.
_cell_angle_gamma     90.
_cell_volume     3498(1)
_cell_formula_units_Z     8
_exptl_crystal_density_diffrn     1.25
_exptl_crystal_density_meas     ?
_diffrn_radiation_type     'CuK\a'
_diffrn_radiation_wavelength     1.54184
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     14,7
_cell_measurement_theta_max     27.5
_exptl_absorpt_coefficient_mu     0.675
_cell_measurement_temperature     295
_exptl_crystal_description     'prism'
_exptl_crystal_size_max     0.275
_exptl_crystal_size_mid     0.100
_exptl_crystal_size_min     0.050
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'pale yellow'
_chemical_compound_source     ?
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     '\w-\q'
_exptl_absorpt_correction_type     'sphere (DIFABS; Walker & Stuart, 1983)'
_exptl_absorpt_correction_T_min     0.9510
_exptl_absorpt_correction_T_max     0.9995
_diffrn_reflns_number     2526
_reflns_number_total     2195
_reflns_number_observed     1448
_reflns_observed_criterion     I>3\s(I)
_diffrn_reflns_av_R_equivalents     'not calculated'
_diffrn_reflns_theta_max     50
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     39
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     none
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.060
_refine_ls_wR_factor_obs     0.063
_refine_ls_goodness_of_fit_obs     1.9
_refine_ls_number_reflns     1442
_refine_ls_number_parameters     229
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     'w = 0.7017/[\s^2^(F) + 0.00265F^2^]'
_refine_ls_shift/esd_max     0.676
_refine_diff_density_max     0.123
_refine_diff_density_min     -0.155
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'SHELX76 (Sheldrick, 1976)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    C1 .4685(8) .5063(8) .1506(2) .070(2)
    C2 .3889(9) .6016(10) .1697(2) .087(3)
    C3 .3724(8) .7404(10) .1586(2) .080(2)
    C4 .4295(7) .7814(8) .1280(2) .068(2)
    C5 .5093(7) .6850(7) .1091(1) .056(2)
    C6 .5788(8) .7391(8) .0783(2) .063(2)
    C7 .6796(7) .6420(7) .0614(2) .055(2)
    C8 .6361(7) .4879(5) .0625(1) .050(2)
    C9 .6280(7) .4455(6) .1006(1) .053(2)
    C10 .5337(6) .5459(7) .1203(1) .055(2)
    C11 .5842(7) .2887(6) .1057(2) .064(2)
    C12 .6751(7) .1882(6) .0835(2) .061(2)
    C13 .6684(6) .2283(6) .0462(1) .054(2)
    C14 .7244(6) .3811(6) .0420(1) .048(2)
    C15 .7381(8) .3971(7) .0035(2) .067(2)
    C16 .7966(8) .2497(7) -.0073(2) .073(2)
    C17 .7796(7) .1557(7) .0238(2) .061(2)
    C18 .5200(7) .2026(7) .0317(2) .065(2)
    C19 .3029(9) .9742(11) .1735(2) .107(3)
    N .7911(7) .7071(6) .0508(1) .072(2)
    O1 .2962(6) .8273(7) .1794(1) .107(2)
    O2 .7472(6) .0137(5) .0134(1) .085(2)
    O3 .8996(6) .6233(6) .0397(2) .085(2)
    O4 .5571(7) .8591(6) .0676(2) .097(2)
    H1 .480(1) .399(1) .160 .010(2)
    H2 .340(1) .567(1) .193 .010(2)
    H4 .413(1) .888(1) .119 .010(2)
    H8 .535(1) .481(1) .050 .006(1)
    H9 .733(1) .455(1) .111 .006(1)
    H111 .474(1) .277(1) .099 .008(1)
    H112 .598(1) .260(1) .132 .008(1)
    H121 .636(1) .081(1) .086 .009(1)
    H122 .784(1) .193(1) .092 .008(1)
    H14 .827(1) .404(1) .053 .006(1)
    H151 .636(1) .417(1) -.008 .008(1)
    H152 .810(1) .481(1) -.003 .008(1)
    H161 .907(1) .259(1) -.014 .008(1)
    H162 .737(1) .208(1) -.029 .008(1)
    H17 .876(1) .144(1) .039 .006(1)
    H181 .442(1) .254(1) .048 .013(1)
    H182 .499(1) .090(1) .031 .013(1)
    H183 .514(1) .245(1) .006 .013(1)
    H191 .238(1) 1.029(1) .192 .013(1)
    H192 .264(1) .996(1) .148 .013(1)
    H193 .411(1) 1.010(1) .176 .013(1)
    HO2 .700(14) -.011(14) -.001(3) .016(6)
    HO3 .934(14) .579(16) .017(3) .030(7)