The antiestrogen [2-(4-benzylphenoxy)ethyl]diethylammonium chloride
Hempel, Andrew; Camerman, Norman; Dauter, Zbigniew; Mastropaolo, Donald; Camerman, Arthur; Acta Crystallographica Section C 56 (2000) 455–456; doi:10.1107/S0108270199016741

data_2010789
_publ_section_title
;
 The antiestrogen [2-(4-benzylphenoxy)ethyl]diethylammonium chloride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              455
_journal_page_last               456
_journal_paper_doi               10.1107/S0108270199016741
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C19 H26 N O+ , Cl-'
_chemical_formula_sum            'C19 H26 Cl N O'
_chemical_formula_weight         319.86
_chemical_name_common            DPPE
_chemical_name_systematic
;
[2-(4-benzylphenoxy)ethyl]diethylammonium chloride
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.427(2)
_cell_length_b                   15.195(2)
_cell_length_c                   7.1940(10)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.4
_cell_volume                     1795.7(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'DENZO-SMN (Otwinowski & Minor,1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1998)'
_computing_publication_material  SHELX97
_computing_structure_refinement  SHELX97
_computing_structure_solution    SHELX97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .983
_diffrn_measured_fraction_theta_max .983
_diffrn_measurement_device_type  'ADSC Quantum-4 CCD detector'
_diffrn_measurement_method       'single axis rotation method'
_diffrn_radiation_monochromator  'double Si111 monochromator'
_diffrn_radiation_source         'X9B beamline at NSLS (Brookhaven)'
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     .92000(10)
_diffrn_reflns_av_R_equivalents  .051
_diffrn_reflns_av_sigmaI/netI    .042
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7875
_diffrn_reflns_theta_full        30.72
_diffrn_reflns_theta_max         30.72
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    .44
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          .130
_exptl_crystal_size_mid          .010
_exptl_crystal_size_min          .008
_refine_diff_density_max         .14
_refine_diff_density_min         -.19
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .58(5)
_refine_ls_extinction_coef       .0153(18)
_refine_ls_extinction_method     'SHELX97 (Sheldrick, 1997)'
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_refine_ls_R_factor_gt           .036
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_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0618P)^2^+0.388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .105
_reflns_number_gt                2237
_reflns_number_total             2438
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1510.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1795.7(5)
_cod_database_code               2010789
_cod_database_fobs_code          2010789