Magnetically separable Fe3O4-SO3H nanoparticles as an efficient solid acid support for the facile synthesis of two types of spiroindole fused dihydropyridine derivatives under solvent free conditions
Pramanik, Animesh; Debnath, Kamalesh; Singha, Krishnadipti; RSC Adv.  (2015) –; doi:10.1039/C5RA00737B

data_7220229
_publ_section_title
;
 Magnetically separable Fe3O4-SO3H nanoparticles as an efficient solid
 acid support for the facile synthesis of two types of spiroindole fused
 dihydropyridine derivatives under solvent free conditions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA00737B
_journal_year                    2015
_chemical_formula_sum            'C31 H32 N2 O3'
_chemical_formula_weight         480.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13zv42
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-08 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.074(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.866(2)
_cell_length_b                   27.561(6)
_cell_length_c                   10.836(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2579.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18598
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1024
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0894P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                2381
_reflns_number_total             4993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra00737b2.cif
_cod_data_source_block           kamalesh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        2579.3(10)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7220229