Green synthesis, structural analysis and anticancer activity of dihydropyrimidinone derivatives
Dowarah, Jayanta; Patel, Devanshi; Marak, Brilliant N.; Yadav, Umesh Chand Singh; Shah, Pramod Kumar; Shukla, Pradeep Kumar; Singh, Ved Prakash; RSC Advances 11 (2021) 35737–35753; doi:10.1039/D1RA03969E

data_7243850
_publ_section_title
;
 Green synthesis, structural analysis and anticancer activity of
 dihydropyrimidinone derivatives
;
_journal_issue                   57
_journal_name_full               'RSC Advances'
_journal_page_first              35737
_journal_page_last               35753
_journal_paper_doi               10.1039/D1RA03969E
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C15 H18 N2 O3 S'
_chemical_formula_sum            'C15 H18 N2 O3 S'
_chemical_formula_weight         306.39
_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_Int_Tables_number      15
_audit_creation_date             2019-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
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2019-06-29 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.888(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2332(17)
_cell_length_b                   7.3341(6)
_cell_length_c                   25.197(2)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.28
_cell_volume                     3297.2(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39480
_diffrn_reflns_theta_full        28.3663
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.2343
_exptl_crystal_description       block
_exptl_crystal_F_000             1297.5879
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.5703
_refine_diff_density_min         -0.4301
_refine_diff_density_rms         0.0888
_refine_ls_d_res_high            0.7480
_refine_ls_d_res_low             8.9211
_refine_ls_goodness_of_fit_ref   1.0714
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    25
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0714
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+5.1491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.2033
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -24
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                3387
_reflns_number_total             4117
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ra03969e2.cif
_cod_data_source_block           VPS_I_4_0ma
_cod_database_code               7243850
_publcif_datablock.id            {94857d79-4504-409d-bf91-f24f5fa66aa4}
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3a), C4(H4a), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C10(H10a,H10b,H10c), C15(H15a,H15b,H15c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;