Two closely related 2-(benzo-furan-2-yl)-2-oxoethyl benzoates: structural differences and C-H⋯O hydrogen-bonded supra-molecular assemblies.
Then, Li Yee; Chidan Kumar, C. S.; Kwong, Huey Chong; Win, Yip-Foo; Mah, Siau Hui; Quah, Ching Kheng; Naveen, S.; Warad, Ismail; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1087–1091; doi:10.1107/S2056989017009422

data_2311396
_publ_section_title
;
 Two closely related 2-(benzo-furan-2-yl)-2-oxoethyl benzoates: structural
 differences and C-H&#x22EF;O hydrogen-bonded supra-molecular assemblies.
;
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1087
_journal_page_last               1091
_journal_paper_doi               10.1107/S2056989017009422
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C17 H13 N O4'
_chemical_formula_moiety         'C17 H13 N O4'
_chemical_formula_sum            'C17 H13 N O4'
_chemical_formula_weight         295.28
_chemical_name_systematic
;
2-(1<i>H</i>-1-Benzofuran-2-yl)-2-oxoethyl 2-aminobenzoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                93.562(3)
_cell_angle_beta                 91.167(3)
_cell_angle_gamma                98.714(3)
_cell_formula_units_Z            2
_cell_length_a                   5.1839(12)
_cell_length_b                   10.853(3)
_cell_length_c                   12.269(3)
_cell_measurement_reflns_used    5796
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.44
_cell_volume                     680.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015b) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2013 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17052
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.664
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.871
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            orange
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_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.213
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_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0462P)^2^+0.1899P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                2214
_reflns_number_total             3105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qm2116sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        680.6(3)
_cod_database_code               2311396
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              7811
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