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_7243851
_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         'C14 H15 Cl N2 O2 S'
_chemical_formula_sum            'C14 H15 Cl N2 O2 S'
_chemical_formula_weight         310.81
_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_Int_Tables_number      2
_audit_creation_date             2019-05-25
_audit_creation_method
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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                107.568(3)
_cell_angle_beta                 90.583(3)
_cell_angle_gamma                107.829(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3066(6)
_cell_length_b                   10.4657(8)
_cell_length_c                   10.6788(9)
_cell_measurement_reflns_used    7717
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.43
_cell_volume                     736.37(10)
_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 0.9951
_diffrn_measured_fraction_theta_max 0.9951
_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  0.0215
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14725
_diffrn_reflns_theta_full        27.1574
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         3.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.4016
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             324.6689
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.2794
_refine_diff_density_min         -0.4253
_refine_diff_density_rms         0.0715
_refine_ls_d_res_high            0.7786
_refine_ls_d_res_low             6.0329
_refine_ls_goodness_of_fit_ref   1.0760
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0760
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.2424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2892
_reflns_number_total             3263
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ra03969e2.cif
_cod_data_source_block           VPS_I_7_0m
_cod_database_code               7243851
_publcif_datablock.id            {40077a52-d982-4c3b-b660-83029cb8d717}
_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:
 C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2a), C3(H3a), C14(H14)
2.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C12(H12a,H12b,H12c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;