Two <i>N</i>-(2-phenylethyl)nitroaniline derivatives as precursors for slow and sustained nitric oxide release agents
Badour, Alec R.; Wisniewski, John A.; Mohanty, Dillip K.; Squattrito, Philip J.; Acta Crystallographica Section C 72 (2016) 405–410; doi:10.1107/S2053229616005763

data_2020480
_publ_section_title
;
 Two <i>N</i>-(2-phenylethyl)nitroaniline derivatives as precursors for
 slow and sustained nitric oxide release agents
;
_journal_coeditor_code           QS3054
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              405
_journal_page_last               410
_journal_paper_doi               10.1107/S2053229616005763
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C16 H17 N3 O6'
_chemical_formula_moiety         'C16 H17 N3 O6'
_chemical_formula_sum            'C16 H17 N3 O6'
_chemical_formula_weight         347.33
_chemical_melting_point          379
_chemical_name_common
2,4-dinitro-N-(2-(3,4-dimethoxy)phenylethyl)aniline
_chemical_name_systematic
;
<i>N</i>-[2-(3,4-Dimethoxyphenyl)ethyl]-2,4-dinitroaniline
;
_space_group_IT_number           14
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.297(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.0087(12)
_cell_length_b                   7.2092(6)
_cell_length_c                   17.0024(16)
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_cell_measurement_temperature    173
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.10
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_computing_cell_refinement
;
CrystalClear-SM Expert (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert (Rigaku, 2011)
;
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CrystalMaker (Palmer, 2013)
;
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;
CrystalStructure (Rigaku, 2010)
;
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SHELXL97 (Sheldrick, 2008)
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173
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_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0300
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_max         27.48
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_exptl_absorpt_correction_T_max  0.987
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_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            yellow
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'w = 1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.5551P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
'Adding full bibliography for 2020480--2020481.cif.'
_cod_original_cell_volume        1563.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2020480
_cod_database_fobs_code          2020480