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_2020481
_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 H16 N2 O6 S'
_chemical_formula_moiety         'C16 H16 N2 O6 S'
_chemical_formula_sum            'C16 H16 N2 O6 S'
_chemical_formula_weight         364.38
_chemical_melting_point          443
_chemical_name_common
(4-methylsulfonyl-2-nitrophenyl)-N-L-phenylalanine
_chemical_name_systematic
;
<i>N</i>-(4-Methylsulfonyl-2-nitrophenyl)-<i>L</i>-phenylalanine
;
_space_group_IT_number           5
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_cell_length_a                   21.260(3)
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_cell_measurement_theta_max      30.20
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_computing_cell_refinement
;
CrystalClear-SM Expert (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert (Rigaku, 2011)
;
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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)
;
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_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
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;
Flack <i>x</i> determined using 1620 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.4064P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2020480--2020481.cif.'
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