Experimental Charge Density Study of Estrogens: 17β-Estradiol·Urea
Parrish, Damon; Zhurova, Elizabeth A.; Kirschbaum, Kristin; Pinkerton, A. Alan; The Journal of Physical Chemistry B 110 (2006) 26442–26447; doi:10.1021/jp065638x

data_1505767
_publ_contact_author
;
A. Alan Pinkerton
;
_publ_section_title
;
 Experimental Charge Density Study of Estrogens: 17\b-Estradiol&#x00B7;Urea
;
_journal_issue                   51
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              26442
_journal_page_last               26447
_journal_paper_doi               10.1021/jp065638x
_journal_volume                  110
_journal_year                    2006
_chemical_formula_sum            'C19 H28 N2 O3'
_chemical_formula_weight         332.43
_space_group_IT_number           19
_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           'Koritsanszky et al, (2003)'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.9022(9)
_cell_length_b                   9.2228(10)
_cell_length_c                   24.589(3)
_cell_measurement_reflns_used    29271
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      55.894
_cell_measurement_theta_min      0.041
_cell_volume                     1792.1(4)
_computing_cell_refinement       'Siemens (1996b)'
_computing_data_collection       'Siemens (1996a)'
_computing_data_reduction        'Siemens (1996b)'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'Sheldrick (1997)'
_diffrn_measurement_device       'Smart6000 CCD'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            92584
_diffrn_reflns_theta_max         55.9
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.08
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0955
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     805
_refine_ls_number_reflns         9884
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[s^2^(Fsqd)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0142
_reflns_number_observed          89598
_reflns_number_total             92584
_reflns_observed_criterion       'extreem outliers'
_cod_data_source_file            jp065638xsi20060830_030148.cif
_cod_data_source_block           beta-estradiol
_cod_depositor_comments
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 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-26

 Marking atoms 'DUM1', 'DUM2', 'DUM3', 'DUM4' ,'DUM5', 'DUM6', 'DUM7',
 'DUM8', 'DUM9', 'DUM10', 'DUM11', 'DUM12', 'DUM13', 'DUM14', 'DUM15',
 'DUM16', 'DUM17', 'DUM18', 'DUM19', 'DUM20', ''DUM21', 'DUM22', 'DUM23',
 'DUM14' as dummy atoms.

 Antanas Vaitkus,
 2017-01-26
;
_cod_original_cell_volume        1792.1(3)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1505767