Synthesis of an unusual quinazoline alkaloid: theoretical and experimental investigations of its structural, electronic, molecular and biological properties
Lone, Shabir H.; Jameel, Salman; Bhat, Muzzaffar A.; Lone, Rayees A.; Butcher, Ray J.; Bhat, Khursheed A.; RSC Advances 8 (2018) 8259–; doi:10.1039/C8RA00138C

data_7230184
_publ_section_title
;
 Synthesis of an unusual quinazoline alkaloid: theoretical and
 experimental investigations of its structural, electronic, molecular and
 biological properties
;
_journal_issue                   15
_journal_name_full               'RSC Advances'
_journal_page_first              8259
_journal_paper_doi               10.1039/C8RA00138C
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         '4(C25 H24 N4), C H Cl3'
_chemical_formula_sum            'C101 H97 Cl3 N16'
_chemical_formula_weight         1641.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-01-05 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.563(2)
_cell_angle_beta                 99.587(3)
_cell_angle_gamma                95.136(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8967(4)
_cell_length_b                   13.9278(3)
_cell_length_c                   23.2246(7)
_cell_measurement_reflns_used    12401
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      75.8080
_cell_measurement_theta_min      3.8360
_cell_volume                     4093.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29828
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.684
_diffrn_reflns_theta_min         3.492
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.233
_refine_diff_density_max         1.554
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.098
_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     1111
_refine_ls_number_reflns         16636
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1579P)^2^+7.5119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2650
_refine_ls_wR_factor_ref         0.2826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13338
_reflns_number_total             16636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra00138c2.cif
_cod_data_source_block           shelx
_cod_database_code               7230184
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              17889