#------------------------------------------------------------------------------
#$Date: 2022-09-14 19:38:48 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/96/2009695.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009695
loop_
_publ_author_name
'Gupta, V. K.'
'Rajnikant, ?'
'Goswami, K. N.'
'Mazumdar, S. K.'
'Bhutani, K. K.'
_publ_section_title
;
 11-Ketoprogesterone
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              798
_journal_page_last               801
_journal_paper_doi               10.1107/S0108270193006596
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C21 H28 O3'
_chemical_formula_sum            'C21 H28 O3'
_chemical_formula_weight         328.45
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.2525(4)
_cell_length_b                   12.7576(3)
_cell_length_c                   22.4174(5)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      16
_cell_volume                     1788.17(13)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2116
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.247
_refine_ls_goodness_of_fit_obs   0.98
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     329
_refine_ls_number_reflns         1810
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.71
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.020(Fₒ)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          1810
_reflns_number_total             1953
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            hh1009.cif
_cod_data_source_block           hh1009_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.020(F~o~)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.020(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1788.17
_cod_database_code               2009695
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
1/2+x,1/2-y,-z
-x,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .2692(8) -.1252(2) .6995(2) .1063(14)
O(2) -.1857(8) .2594(3) .5466(2) .1167(15)
O(3) .0074(7) .7498(2) .5280(2) .0993(11)
C(1) .0479(8) .0778(3) .6068(2) .0748(11)
C(2) .0368(8) -.0306(3) .6349(2) .0795(12)
C(3) .1936(6) -.0413(3) .6856(2) .0766(11)
C(4) .2409(6) .0554(3) .7183(2) .0708(10)
C(5) .1595(5) .1484(3) .70540(10) .0633(9)
C(6) .1935(8) .2385(3) .74710(10) .0747(12)
C(7) .2646(6) .3383(3) .71560(10) .0680(10)
C(8) .1141(5) .3667(2) .66400(10) .0554(8)
C(9) .0960(5) .2718(2) .62110(10) .0584(8)
C(10) .0191(5) .1685(3) .65080(10) .0610(9)
C(11) -.0290(7) .3053(3) .5656(2) .0747(10)
C(12) .0535(8) .4017(3) .53380(10) .0780(13)
C(13) .0613(5) .4954(2) .57670(10) .0564(7)
C(14) .1985(4) .4612(2) .63010(10) .0569(8)
C(15) .2374(7) .5631(3) .6639(2) .0720(11)
C(16) .2606(8) .6455(3) .6146(2) .0784(3)
C(17) .1898(5) .5934(2) .55630(10) .0632(8)
C(18) -.1680(5) .5264(4) .5952(2) .0774(12)
C(19) -.2150(6) .1753(3) .6730(2) .0778(11)
C(20) .0743(6) .6647(3) .5134(2) .0723(10)
C(21) .0474(10) .6273(3) .4505(2) .0917(15)
H(11) .207(8) .086(3) .580(2) .072(11)
H(12) -.046(11) .093(5) .579(3) .084(17)
H(21) .069(8) -.096(4) .604(2) .068(12)
H(22) -.105(9) -.041(4) .659(2) .078(13)
H(41) .328(11) .035(5) .763(3) .110(18)
H(61) .280(9) .217(4) .779(2) .095(13)
H(62) .054(11) .243(5) .766(3) .099(17)
H(71) .416(7) .333(3) .704(2) .057(9)
H(72) .268(7) .400(3) .741(2) .070(9)
H(81) -.035(9) .384(4) .685(2) .087(13)
H(91) .251(8) .262(3) .609(2) .060(9)
H(121) .216(8) .386(3) .519(2) .063(10)
H(122) -.066(12) .420(5) .507(3) .111(18)
H(141) .353(7) .446(3) .614(2) .058(9)
H(151) .164(18) .563(7) .706(4) .14(2)
H(152) .419(17) .579(7) .686(4) .14(2)
H(161) .174(8) .708(4) .625(2) .077(11)
H(162) .404(10) .680(4) .619(2) .091(16)
H(171) .334(11) .562(4) .534(2) .092(16)
H(181) -.248(10) .467(4) .619(2) .087(14)
H(182) -.169(8) .588(4) .622(2) .077(11)
H(183) -.221(15) .554(7) .554(4) .14(2)
H(191) -.26(2) .094(8) .681(5) .20(2)
H(192) -.270(8) .180(3) .642(2) .059(10)
H(193) -.23(2) .249(7) .704(4) .17(2)
H(211) .063(12) .544(5) .439(3) .137(16)
H(212) -.092(9) .661(4) .427(2) .096(13)
H(213) .172 .661 .429 .092
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(6) C(7) C(8) 111.6(2)
C(7) C(8) C(9) 109.1(2)
C(7) C(8) C(14) 110.5(2)
C(9) C(8) C(14) 109.50(10)
C(8) C(9) C(10) 114.8(2)
C(8) C(9) C(11) 108.8(2)
C(10) C(9) C(11) 115.3(2)
C(1) C(10) C(5) 108.7(2)
C(1) C(10) C(9) 109.1(2)
C(1) C(10) C(19) 111.1(2)
C(5) C(10) C(9) 107.9(2)
C(5) C(10) C(19) 107.1(2)
C(2) C(1) C(10) 114.5(3)
C(1) C(2) C(3) 111.4(3)
C(2) C(3) C(4) 115.6(3)
C(2) C(3) O(1) 121.8(4)
C(4) C(3) O(1) 122.4(4)
C(3) C(4) C(5) 124.6(3)
C(4) C(5) C(6) 119.8(2)
C(4) C(5) C(10) 123.1(3)
C(6) C(5) C(10) 116.9(2)
C(5) C(6) C(7) 113.2(2)
C(17) C(13) C(18) 110.6(2)
C(8) C(14) C(13) 114.9(2)
C(8) C(14) C(15) 118.9(2)
C(13) C(14) C(15) 103.5(2)
C(14) C(15) C(16) 103.9(3)
C(15) C(16) C(17) 106.8(3)
C(13) C(17) C(16) 104.3(2)
C(13) C(17) C(20) 115.1(2)
C(16) C(17) C(20) 114.8(2)
C(17) C(20) C(21) 117.5(3)
C(17) C(20) O(3) 122.3(3)
C(21) C(20) O(3) 120.1(3)
C(9) C(10) C(19) 112.5(2)
C(9) C(11) C(12) 115.8(3)
C(9) C(11) O(2) 124.1(3)
C(12) C(11) O(2) 120.0(3)
C(11) C(12) C(13) 110.4(2)
C(12) C(13) C(14) 106.5(2)
C(12) C(13) C(17) 117.2(2)
C(12) C(13) C(18) 109.7(2)
C(14) C(13) C(17) 99.7(2)
C(14) C(13) C(18) 112.4(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.521(5)
C(1) C(10) 1.531(5)
C(2) C(3) 1.507(6)
C(3) O(1) 1.210(5)
C(3) C(4) 1.465(5)
C(4) C(5) 1.323(5)
C(5) C(6) 1.496(4)
C(5) C(10) 1.527(3)
C(6) C(7) 1.522(5)
C(7) C(8) 1.534(4)
C(8) C(9) 1.550(3)
C(8) C(14) 1.519(3)
C(9) C(10) 1.552(4)
C(9) C(11) 1.530(5)
C(10) C(19) 1.548(4)
C(11) C(12) 1.512(5)
C(11) O(2) 1.218(6)
C(12) C(13) 1.535(4)
C(13) C(14) 1.536(3)
C(13) C(17) 1.554(3)
C(13) C(18) 1.544(4)
C(14) C(15) 1.524(4)
C(15) C(16) 1.532(5)
C(16) C(17) 1.531(5)
C(17) C(20) 1.507(4)
C(20) C(21) 1.498(6)
C(20) O(3) 1.208(4)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C(10) C(1) C(2) C(3) -54.4(4)
C(1) C(2) C(3) C(4) 30.2(5)
C(2) C(3) C(4) C(5) -1.3(3)
C(3) C(4) C(5) C(10) -5.40(10)
C(4) C(5) C(10) C(1) -17.0(4)
C(5) C(10) C(1) C(2) 46.6(4)
C(10) C(5) C(6) C(7) -50.3(4)
C(5) C(6) C(7) C(8) 52.3(3)
C(6) C(7) C(8) C(9) -54.7(3)
C(7) C(8) C(9) C(10) 56.6(3)
C(8) C(9) C(10) C(5) -51.5(3)
C(9) C(10) C(5) C(6) 48.0(3)
C(14) C(8) C(9) C(11) -51.1(3)
C(8) C(9) C(11) C(12) 53.3(3)
C(9) C(11) C(12) C(13) -56.9(4)
C(11) C(12) C(13) C(14) 55.6(3)
C(12) C(13) C(14) C(8) -59.9(2)
C(13) C(14) C(8) C(9) 58.7(2)
C(17) C(13) C(14) C(15) 46.3(2)
C(13) C(14) C(15) C(16) -36.2(3)
C(14) C(15) C(16) C(17) 11.2(3)
C(15) C(16) C(17) C(13) 17.4(3)
C(16) C(17) C(13) C(14) -38.7(2)
