Crystal structures of two new isocoumarin derivatives: 8-amino-6-methyl-3,4-diphenyl-1<i>H</i>-isochromen-1-one and 8-amino-3,4-diethyl-6-methyl-1<i>H</i>-isochromen-1-one
Syed Abuthahir, S.; NizamMohideen, M.; Mayakrishnan, S.; Uma Maheswari, N.; Viswanathan, V.; Acta Crystallographica Section E 75 (2019) 1117–1122; doi:10.1107/S2056989019009435

data_2243008
_publ_section_title
;
 Crystal structures of two new isocoumarin derivatives:
 8-amino-6-methyl-3,4-diphenyl-1<i>H</i>-isochromen-1-one and
 8-amino-3,4-diethyl-6-methyl-1<i>H</i>-isochromen-1-one
;
_journal_coeditor_code           SU5498
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1117
_journal_page_last               1122
_journal_paper_doi               10.1107/S2056989019009435
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C14 H17 N O2'
_chemical_formula_moiety         'C14 H17 N O2'
_chemical_formula_sum            'C14 H17 N O2'
_chemical_formula_weight         231.28
_chemical_name_systematic
;
8-Amino-3,4-diethyl-6-methyl-1<i>H</i>-isochromen-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.367(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.4844(8)
_cell_length_b                   26.562(2)
_cell_length_c                   9.3651(6)
_cell_measurement_reflns_used    3755
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.897
_cell_measurement_theta_min      1.829
_cell_volume                     2514.8(3)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0478
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13067
_diffrn_reflns_theta_full        23.762
_diffrn_reflns_theta_max         23.762
_diffrn_reflns_theta_min         2.155
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       Block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0872P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                2132
_reflns_number_total             3755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5498sup1.cif
_cod_data_source_block           II
_cod_database_code               2243008
_cod_database_fobs_code          2243008
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              66583
_shelx_res_checksum              15901