Synthesis and crystal structure of 2-[(2,3,5,6-tetra-fluoro-pyridin-4-yl)amino]-ethyl methacrylate.
Overstreet, Shayla M. J.; Genzia, Ian M.; Nguyen, Alexander; Auleciems, Zachary J.; Jennings, Abby R.; Peloquin, Andrew J.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 571–574; doi:10.1107/S2056989023004334

data_2022775
_publ_section_title
;
 Synthesis and crystal structure of
 2-[(2,3,5,6-tetra-fluoro-pyridin-4-yl)amino]-ethyl methacrylate.
;
_journal_coeditor_code           HB8066
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              571
_journal_page_last               574
_journal_paper_doi               10.1107/S2056989023004334
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C11 H10 F4 N2 O2'
_chemical_formula_moiety         'C11 H10 F4 N2 O2'
_chemical_formula_sum            'C11 H10 F4 N2 O2'
_chemical_formula_weight         278.21
_chemical_name_common
;
2-[(2,3,5,6-Tetrafluoropyridin-4-yl)amino]ethyl methacrylate
;
_chemical_name_systematic
;
2-[(2,3,5,6-Tetrafluoropyridin-4-yl)amino]ethyl 2-methylprop-2-enoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.85880(10)
_cell_length_b                   10.7797(2)
_cell_length_c                   15.7707(2)
_cell_measurement_reflns_used    19836
_cell_measurement_temperature    106.15
_cell_measurement_theta_max      27.1530
_cell_measurement_theta_min      2.2760
_cell_volume                     1165.74(3)
_computing_cell_refinement
;
SAINT V8.38A (Bruker, 2017)
;
_computing_data_collection
;
APEX3 v2017.3-0 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT V8.38A (Bruker, 2017)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      106.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33062
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.383
_diffrn_reflns_theta_min         2.289
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.4834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                2211
_reflns_number_total             2583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8066sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022775.cif.'
_cod_database_code               2022775
_cod_database_fobs_code          2022775
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              72847
_shelx_res_checksum              79305