The crystal structure of (<i>RS</i>)-7-chloro-2-(2,5-dimethoxyphenyl)-2,3-dihydroquinazolin-4(1<i>H</i>)-one: two hydrogen bonds generate an elegant three-dimensional framework structure
Narasimhamurthy, Kereyagalahally H.; Chandra; Sagar, Belakavadi K.; Rangappa, Kanchugarakoppal S.; Yathirajan, Hemmige S.; Glidewell, Christopher; Acta Crystallographica Section E 75 (2019) 843–847; doi:10.1107/S2056989019007023

data_2242949
_publ_section_title
;
 The crystal structure of
 (<i>RS</i>)-7-chloro-2-(2,5-dimethoxyphenyl)-2,3-dihydroquinazolin-4(1<i>H</i>)-one:
 two hydrogen bonds generate an elegant three-dimensional framework
 structure
;
_journal_coeditor_code           ZL2756
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              843
_journal_page_last               847
_journal_paper_doi               10.1107/S2056989019007023
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C16 H15 Cl N2 O3'
_chemical_formula_moiety         'C16 H15 Cl N2 O3'
_chemical_formula_sum            'C16 H15 Cl N2 O3'
_chemical_formula_weight         318.75
_chemical_name_systematic
(<i>RS</i>)-7-Chloro-2-(2,5-dimethoxyphenyl)-2,3-dihydroquinazolin-4(1<i>H</i>)-one
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.314(7)
_cell_length_b                   15.314(7)
_cell_length_c                   25.736(12)
_cell_measurement_reflns_used    3465
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.606
_cell_measurement_theta_min      1.547
_cell_volume                     6036(5)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.549
_diffrn_reflns_theta_min         1.547
_diffrn_source                   'fine focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0505P)^2^+3.5139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                1848
_reflns_number_total             3149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2756sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6036(6)
_cod_database_code               2242949
_cod_database_fobs_code          2242949
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.953
_shelx_hkl_checksum              77654
_shelx_res_checksum              44096
_shelxl_version_number           2.014