Crystal Structure and Intermolecular Energy for Some Nandrolone Esters.
Mare, Liviu; Muresan-Pop, Marieta; Purcea Lopes, Pompilia Mioara; Turza, Alexandru; Borodi, Gheorghe; Popescu, Violeta; Molecules (Basel, Switzerland) 28 (2023) 7179–; doi:10.3390/molecules28207179

data_1570281
_publ_section_title
;
 Crystal Structure and Intermolecular Energy for Some Nandrolone Esters.
;
_journal_issue                   20
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              7179
_journal_paper_doi               10.3390/molecules28207179
_journal_volume                  28
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H34 O3'
_chemical_formula_sum            'C27 H34 O3'
_chemical_formula_weight         404.52
_chemical_name_common            Nandrolone_phenylpropionate
_chemical_name_systematic
19_Nortestosterone_17&#x00CE;&#x00B2;_phenylpropionate
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-05-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.09590(10)
_cell_length_b                   8.09590(10)
_cell_length_c                   71.2184(14)
_cell_measurement_reflns_used    4810
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.3220
_cell_measurement_theta_min      4.9660
_cell_volume                     4667.91(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.4335
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w      2.00  65.00   0.75    0.87    --    0.00  57.00 -90.00   84
  2  \w    -28.00  18.50   0.75    0.87    --    0.00 -57.00 -30.00   62
  3  \w     -9.00  18.00   0.75    0.87    --    0.00  66.00-136.00   36
  4  \w     34.75 127.00   0.75    3.49    --   54.00  19.00   0.00  123
  5  \w    -14.00  27.25   0.75    3.49    --   54.00 -66.00  88.00   55
  6  \w    -18.00  69.00   0.75    3.49    --   54.00 -38.00-180.00  116
  7  \w     -9.00  78.00   0.75    3.49    --   54.00 -38.00 -30.00  116
  8  \w    107.00 139.25   0.75    3.49    --  108.00 112.00 -30.00   43
  9  \w    118.00 169.00   0.75    3.49    --  108.00 112.00 -60.00   68
 10  \w     37.00 107.50   0.75    3.49    --  108.00-112.00 -60.00   94
 11  \w     93.00 174.00   0.75    3.49    --  108.00  50.00  30.00  108
 12  \w     88.00 174.25   0.75    3.49    --  108.00  77.00  90.00  115
 13  \w     45.00 122.25   0.75    3.49    --  108.00 -50.00 -60.00  103
 14  \w    132.00 169.50   0.75    3.49    --  108.00  77.00-150.00   50
 15  \w     83.00 109.25   0.75    3.49    --  108.00  77.00-150.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1353425000
_diffrn_orient_matrix_UB_12      -0.1325212000
_diffrn_orient_matrix_UB_13      -0.0020323000
_diffrn_orient_matrix_UB_21      -0.0338717000
_diffrn_orient_matrix_UB_22      0.0584070000
_diffrn_orient_matrix_UB_23      -0.0202271000
_diffrn_orient_matrix_UB_31      0.1294742000
_diffrn_orient_matrix_UB_32      -0.1233336000
_diffrn_orient_matrix_UB_33      -0.0074006000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_limit_l_min       -86
_diffrn_reflns_number            16752
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.643
_diffrn_reflns_theta_min         4.968
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 700 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1301P)^2^+0.2824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2338
_reflns_Friedel_coverage         0.594
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                2542
_reflns_number_total             4401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            NPhp.cif
_cod_data_source_block           NPhp
_cod_original_cell_volume        4667.91(15)
_cod_database_code               1570281
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'c23 o3 h30'
_exptl_absorpt_special_details   ad
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C8(H8), C9(H9), C10(H10), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C11(H11A,H11B), C16(H16A,H16B), C15(H15A,H15B),
 C20(H20A,H20B), C12(H12A,H12B), C21(H21A,H21B), C1(H1A,H1B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C4(H4), C26(H26), C23(H23), C27(H27), C24(H24)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_shelx_res_checksum              17007
_shelx_hkl_checksum              33289
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.265
_oxdiff_exptl_absorpt_empirical_full_min 0.767