Exploring concomitant/conformational dimorphism in a difluoro-substituted phosphoramidate derivative
Hasija, Avantika; Chopra, Deepak; Acta Crystallographica Section C 75 (2019) 451–461; doi:10.1107/S2053229619003589

data_2021556
_publ_section_title
;
 Exploring concomitant/conformational dimorphism in a difluoro-substituted
 phosphoramidate derivative
;
_journal_coeditor_code           JX3028
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              451
_journal_page_last               461
_journal_paper_doi               10.1107/S2053229619003589
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C18 H14 F2 N O3 P'
_chemical_formula_moiety         'C18 H14 F2 N O3 P'
_chemical_formula_sum            'C18 H14 F2 N O3 P'
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_chemical_name_systematic
;
Diphenyl (3,4-difluorophenyl)phosphoramidate
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
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;
SAINT (Bruker, 2012)
;
_computing_data_collection
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APEX2 (Bruker, 2012)
;
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SAINT (Bruker, 2012)
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_computing_molecular_graphics
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PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
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WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
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SHELXL2018 (Sheldrick, 2015b)
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SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
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;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colorless
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;
Refined as an inversion twin
;
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_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 2021555--2021556.cif.'
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