Crystal structure of ethyl (4<i>R</i>)-2-amino-7-hydroxy-4-phenyl-4<i>H</i>-chromene-3-carboxylate
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Younes, Sabry H. H.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o519–o520; doi:10.1107/S2056989015012013

data_2240874
_publ_section_title
;
 Crystal structure of ethyl
 (4<i>R</i>)-2-amino-7-hydroxy-4-phenyl-4<i>H</i>-chromene-3-carboxylate
;
_journal_coeditor_code           QM2111
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o519
_journal_page_last               o520
_journal_paper_doi               10.1107/S2056989015012013
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H17 N O4'
_chemical_formula_moiety         'C18 H17 N O4'
_chemical_formula_sum            'C18 H17 N O4'
_chemical_formula_weight         311.32
_chemical_name_systematic
;
Ethyl
(4<i>R</i>)-2-amino-7-hydroxy-4-phenyl-4<i>H</i>-chromene-3-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 130.1800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.5071(7)
_cell_length_b                   5.85820(10)
_cell_length_c                   21.2249(5)
_cell_measurement_reflns_used    6704
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.2261
_cell_measurement_theta_min      3.6724
_cell_volume                     2993.12(12)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11241
_diffrn_reflns_theta_full        69.000
_diffrn_reflns_theta_max         72.229
_diffrn_reflns_theta_min         3.672
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2891
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0490P)^2^+1.7699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                2348
_reflns_number_total             2891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qm2111sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2993.11(11)
_cod_database_code               2240874
_cod_database_fobs_code          2240874
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              23936
_shelx_res_checksum              50939