(4<i>R</i>,7<i>S</i>)-2-Amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile monohydrate
Sun, Rong; Wu, Dong-Dong; Wang, Ke; Huang, Wei; Ou, Yang-Bing; Acta Crystallographica Section E 68 (2012) o409–o410; doi:10.1107/S1600536811056285

data_2233406
_publ_section_title
;
 (4<i>R</i>,7<i>S</i>)-2-Amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
 monohydrate
;
_journal_coeditor_code           BX2390
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o409
_journal_page_last               o410
_journal_paper_doi               10.1107/S1600536811056285
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H22 N2 O4, H2 O'
_chemical_formula_moiety         'C24 H22 N2 O4, H2 O'
_chemical_formula_sum            'C24 H24 N2 O5'
_chemical_formula_weight         420.45
_chemical_name_systematic
;
(4<i>R</i>,7<i>S</i>)-2-Amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-
5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.486(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.008(16)
_cell_length_b                   16.146(8)
_cell_length_c                   12.068(6)
_cell_measurement_reflns_used    2449
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      2.51
_cell_volume                     5295(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14295
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                3266
_reflns_number_total             5212
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2390.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233406
_cod_database_fobs_code          2233406