Crystal structure of 2,4-di-amino-5-(4-hy-droxy-3-meth-oxy-phen-yl)-8,8-dimethyl-6-oxo-6,7,8,9-tetra-hydro-5<i>H</i>-chromeno[2,3-<i>b</i>]pyridine-3-carbo-nitrile-di-methyl-formamide-water (1/1/1).
Metwally, Nadia H.; Elgemeie, Galal H.; Abd Al-Latif, El-Shimaa S M; Jones, Peter G.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 396–400; doi:10.1107/S2056989024002615

data_2023070
_publ_section_title
;
 Crystal structure of
 2,4-di-amino-5-(4-hy-droxy-3-meth-oxy-phen-yl)-8,8-dimethyl-6-oxo-6,7,8,9-tetra-hydro-5<i>H</i>-chromeno[2,3-<i>b</i>]pyridine-3-carbo-nitrile-di-methyl-formamide-water
 (1/1/1).
;
_journal_coeditor_code           YZ2052
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              396
_journal_page_last               400
_journal_paper_doi               10.1107/S2056989024002615
_journal_volume                  80
_journal_year                    2024
_chemical_formula_moiety         'C22 H22 N4 O4, C3 H7 N O, H2 O'
_chemical_formula_sum            'C25 H31 N5 O6'
_chemical_formula_weight         497.55
_chemical_name_systematic
'2,4-Diamino-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-6-oxo-6,7,8,9-tetrahydro-5<i>H</i>-chromeno[2,3-<i>b</i>]pyridine-3-carbonitrile--dimethylformamide--water (1/1/1)'
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 106.344(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9055(2)
_cell_length_b                   15.9600(3)
_cell_length_c                   16.4794(4)
_cell_measurement_reflns_used    76991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.5630
_cell_measurement_theta_min      2.1720
_cell_volume                     2499.98(10)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            210685
_diffrn_reflns_theta_full        37.500
_diffrn_reflns_theta_max         37.784
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         13416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.4082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                11108
_reflns_number_total             13416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2052.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023070.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2023070
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              45293
_shelx_res_checksum              84480