Base mediated synthesis of functionalized 2-(alkynyl)arylnitriles and their molecular docking study with aromatase receptor.
Shah, Chandan; Yadav, Pratik; Althagafi, Ismail; Nemaysh, Vishal; Shaw, Ranjay; Elagamy, Amr; Pratap, Ramendra; Organic & biomolecular chemistry 19 (2021) 3462–3468; doi:10.1039/d1ob00165e

data_7157950
_publ_section_title
;
 Base mediated synthesis of functionalized 2-(alkynyl)arylnitriles and
 their molecular docking study with aromatase receptor.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3462
_journal_page_last               3468
_journal_paper_doi               10.1039/d1ob00165e
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C26 H22 N2'
_chemical_formula_sum            'C26 H22 N2'
_chemical_formula_weight         362.46
_chemical_properties_physical    Air-sensitive,Heat-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-27 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.914(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9245(14)
_cell_length_b                   10.0171(14)
_cell_length_c                   20.572(3)
_cell_measurement_reflns_used    3232
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      3.24
_cell_measurement_theta_min      24.75
_cell_volume                     2040.4(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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.9937
_diffrn_measured_fraction_theta_max 0.9937
_diffrn_measurement_device_type  'Oxford CCD Diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.189
_diffrn_reflns_av_unetI/netI     0.6541
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30681
_diffrn_reflns_theta_full        24.9983
_diffrn_reflns_theta_max         24.85
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Dual
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       irregular
_exptl_crystal_F_000             768.3
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.6085
_refine_diff_density_min         -0.6717
_refine_diff_density_rms         0.1507
_refine_ls_d_res_high            1.0391
_refine_ls_d_res_low             5.9425
_refine_ls_goodness_of_fit_ref   0.8972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    78
_refine_ls_number_parameters     505
_refine_ls_number_reflns         3828
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.8972
_refine_ls_R_factor_all          0.2237
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2684
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                1499
_reflns_number_total             3804
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ob00165e2.cif
_cod_data_source_block           CSD-132
_cod_depositor_comments          'Adding full bibliography for 7157950.cif.'
_cod_database_code               7157950
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00U(H00a,H00b), C011(H01a,H01b), C014(H01l,H01m), C015(H01c,H01d), C016(H01n,
 H01o), C01A(H01p,H01q), C01D(H01f,H01g), C01G(H01t,H01u), C01I(H01j,H01k),
 C01K(H01w,H01x)
2.b Aromatic/amide H refined with riding coordinates:
 C003(H003), C005(H005), C00H(H00H), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00R(H00R), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C010(H010), C012(H012), C013(H013), C017(H017), C018(H018), C019(H019),
 C01B(H01r), C01C(H01e), C01E(H01h), C01F(H01s), C01H(H01i), C01J(H01v)
;
_olex2_submission_special_instructions 'No special instructions were received'