Two polymorphs of <i>N</i>-(2,6-difluorophenyl)formamide
Omondi, Bernard; Levendis, Demetrius C.; Layh, Marcus; Fernandes, Manuel A.; Acta Crystallographica Section C 65 (2009) o470–o475; doi:10.1107/S0108270109032004

data_2017308
_publ_section_title
;
 Two polymorphs of <i>N</i>-(2,6-difluorophenyl)formamide
;
_journal_coeditor_code           GZ3168
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o470
_journal_page_last               o475
_journal_paper_doi               10.1107/S0108270109032004
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C7 H5 F2 N O'
_chemical_formula_moiety         'C7 H5 F2 N O'
_chemical_formula_sum            'C7 H5 F2 N O'
_chemical_formula_weight         157.12
_chemical_name_systematic
;
<i>N</i>-(2,6-difluorophenyl)formamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5031(15)
_cell_length_b                   11.387(2)
_cell_length_c                   14.075(3)
_cell_measurement_reflns_used    9351
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.89
_cell_volume                     1362.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), PLATON (Spek, 2009) and DIAMOND
(Brandenburg & Putz,
2005)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8426
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.9332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.123
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1637
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+0.1294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                1006
_reflns_number_total             1637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3168.cif
_cod_data_source_block           Ia
_cod_database_code               2017308
_cod_database_fobs_code          2017308