The crystal structures of two new coumarin derivatives: 2-(4-{2-[(2-oxo-2<i>H</i>-chromen-4-yl)oxy]acetyl}piperazin-1-yl)acetamide and <i>N</i>-(2,4-dimethoxybenzyl)-2-[(2-oxo-2<i>H</i>-chromen-4-yl)oxy]acetamide
Syed Abuthahir, S.; NizamMohideen, M.; Viswanathan, V.; Govindhan, M.; Subramanian, K.; Acta Crystallographica Section E 75 (2019) 482–488; doi:10.1107/S2056989019003736

data_2242875
_publ_section_title
;
 The crystal structures of two new coumarin derivatives:
 2-(4-{2-[(2-oxo-2<i>H</i>-chromen-4-yl)oxy]acetyl}piperazin-1-yl)acetamide
 and
 <i>N</i>-(2,4-dimethoxybenzyl)-2-[(2-oxo-2<i>H</i>-chromen-4-yl)oxy]acetamide
;
_journal_coeditor_code           SU5482
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              482
_journal_page_last               488
_journal_paper_doi               10.1107/S2056989019003736
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C20 H19 N O6'
_chemical_formula_moiety         'C20 H19 N O6'
_chemical_formula_sum            'C20 H19 N O6'
_chemical_formula_weight         369.36
_chemical_name_systematic
;
<i>N</i>-(2,4-Dimethoxybenzyl)-2-[(2-oxo-2<i>H</i>-chromen-4-yl)oxy]acetamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.796(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2779(2)
_cell_length_b                   8.5759(3)
_cell_length_c                   14.4099(5)
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      1.416
_cell_volume                     897.41(5)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and PLATON
(Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2018 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.1337
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4058
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.416
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       Block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.293
_refine_ls_extinction_coef       0.042(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL2018; Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2630
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0832
_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^)+(0.1336P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                1623
_reflns_number_total             2630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5482sup1.cif
_cod_data_source_block           II
_cod_database_code               2242875
_cod_database_fobs_code          2242875
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              39656
_shelx_res_checksum              60507