Ethyl 2-amino-1-(4-fluoro-phen-yl)-5-oxo-4,5-di-hydro-1<i>H</i>-pyrrole-3-carboxyl-ate: crystal structure and Hirshfeld surface analysis.
Patel, U. H.; Jotaniya, Chintan; Shah, D. A.; Socha, Bhavesh; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1336–1340; doi:10.1107/S2056989017011628

data_2311403
_publ_section_title
;
 Ethyl
 2-amino-1-(4-fluoro-phen-yl)-5-oxo-4,5-di-hydro-1<i>H</i>-pyrrole-3-carboxyl-ate:
 crystal structure and Hirshfeld surface analysis.
;
_journal_coeditor_code           DS2246
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1336
_journal_page_last               1340
_journal_paper_doi               10.1107/S2056989017011628
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C13 H13 F N2 O3'
_chemical_formula_moiety         'C13 H13 F N2 O3'
_chemical_formula_sum            'C13 H13 F N2 O3'
_chemical_formula_weight         264.25
_chemical_melting_point          783.39
_chemical_name_systematic
'Ethyl 2-amino-1-(4-fluorophenyl)-5-oxo-4,5-dihydro-1<i>H</i>-pyrrole-3-carboxylate:'
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5357(16)
_cell_length_b                   8.548(2)
_cell_length_c                   27.026(7)
_cell_measurement_reflns_used    7696
_cell_measurement_temperature    273
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      1.5
_cell_volume                     1278.8(6)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'Omega-2theta  scan'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'SEALED TUBE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            7696
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.254
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_min         1.507
_diffrn_standards_number         2322
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Transparent
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.237
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     'Not applied'
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.075
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.148
_reflns_number_gt                2322
_reflns_number_total             2975
_reflns_threshold_expression     I>2\S(I)
_cod_data_source_file            ds2246sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1278.9(6)
_cod_database_code               2311403