Imposed hydrophobic interactions by NaCl: accountable attribute for the synthesis of spiro[acenaphthylene-1,5′-pyrrolo[1,2-c]thiazole] derivatives via 1,3-dipolar cycloaddition reaction in aqueous medium
Dandia, Anshu; Parewa, Vijay; Kumari, Sukhbeer; Bansal, Sarika; Sharma, Amit; Green Chem. 18 (2016) 2488–; doi:10.1039/C5GC02816G

data_7223442
_publ_section_title
;
 Imposed hydrophobic interactions by NaCl: accountable attribute for the
 synthesis of spiro[acenaphthylene-1,5&#x2032;-pyrrolo[1,2-c]thiazole]
 derivatives via 1,3-dipolar cycloaddition reaction in aqueous medium
;
_journal_issue                   8
_journal_name_full               'Green Chem.'
_journal_page_first              2488
_journal_paper_doi               10.1039/C5GC02816G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C28 H24 N2 O3 S'
_chemical_formula_sum            'C28 H24 N2 O3 S'
_chemical_formula_weight         468.55
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-14 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                79.449(4)
_cell_angle_beta                 76.110(4)
_cell_angle_gamma                80.803(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0258(9)
_cell_length_b                   11.0099(10)
_cell_length_c                   12.4506(12)
_cell_measurement_reflns_used    2977
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      55.373
_cell_measurement_theta_min      4.700
_cell_volume                     1172.0(2)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9142
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.9503
_exptl_absorpt_correction_T_min  0.9424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0931P)^2^+0.0294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                3956
_reflns_number_total             5609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5gc02816g2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 7223442.cif.'
_cod_original_cell_volume        1172.03(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223442