Ethyl 2-amino-4-(4-methyl-1,3-thiazol-5-yl)-5-oxo-4<i>H</i>,5<i>H</i>-pyrano[3,2-<i>c</i>]chromene-3-carboxylate
Karthikeyan, V.; Ramkumar, V.; Karunakaran, R. Joel; Acta Crystallographica Section E 69 (2013) o1411–o1412; doi:10.1107/S1600536813021703

data_2238475
_publ_section_title
;
 Ethyl
 2-amino-4-(4-methyl-1,3-thiazol-5-yl)-5-oxo-4<i>H</i>,5<i>H</i>-pyrano[3,2-<i>c</i>]chromene-3-carboxylate
;
_journal_coeditor_code           BX2447
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1411
_journal_page_last               o1412
_journal_paper_doi               10.1107/S1600536813021703
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H16 N2 O5 S'
_chemical_formula_moiety         'C19 H16 N2 O5 S'
_chemical_formula_sum            'C19 H16 N2 O5 S'
_chemical_formula_weight         384.41
_chemical_name_systematic
'Ethyl 2-amino-4-(4-methyl-1,3-thiazol-5-yl)-5-oxo-4<i>H</i>,5<i>H</i>-pyrano[3,2-<i>c</i>]chromene-3-carboxylate'
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.873(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6232(10)
_cell_length_b                   15.0696(9)
_cell_length_c                   15.9063(11)
_cell_measurement_reflns_used    3286
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.41
_cell_measurement_theta_min      2.40
_cell_volume                     3700.1(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18921
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.872
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_correction_T_min  0.9307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0714P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                3527
_reflns_number_total             6130
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2447.cif
_cod_data_source_block           I
_cod_database_code               2238475
_cod_database_fobs_code          2238475
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.969
_shelx_hkl_checksum              64464
_shelx_res_checksum              85012
_shelxl_version_number           20.13