Substituted furopyridinediones as novel inhibitors of α-glucosidase
Sen, Subhabrata; Bathula, Chandramohan; Mamidala, Rajanikanth; Tulluri, Chiranjeevi; Agarwal, Rahul; Jha, Kunal Kumar; Munshi, Parthapratim; Adepally, Uma; Singh, Ashutosh; Chary, Maringanti T.; RSC Adv.  (2015) –; doi:10.1039/C5RA19255B

data_7222463
_publ_section_title
;
 Substituted furopyridinediones as novel inhibitors of \a-glucosidase
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA19255B
_journal_year                    2015
_chemical_formula_moiety         'C13 H8 Br N O3 S, C5 H9 N O'
_chemical_formula_sum            'C18 H17 Br N2 O4 S'
_chemical_formula_weight         437.30
_chemical_name_common            pf17
_chemical_name_systematic
'(Z)-1-((4-bromothiophen-2-yl)methylene)-6-methylfuro[3,4-c]pyridine-3,4(1H,5H)-dione , 1-methylpyrrolidin-2-one'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-16 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.704(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4930(4)
_cell_length_b                   32.9156(16)
_cell_length_c                   7.6917(4)
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.48
_cell_volume                     1834.93(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            36491
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.409
_diffrn_reflns_theta_min         2.475
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       Plate
_exptl_crystal_F_000             888
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent:  1-methylpyrrolidin-2-one, n-hexane'
_exptl_crystal_size_max          0.586
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.238
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0148(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+1.8641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3147
_reflns_number_total             3761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra19255b2.cif
_cod_data_source_block           pf17_02_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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_database_code               7222463
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.336
_shelx_estimated_absorpt_t_max   0.601
_shelx_res_checksum              62735
_shelx_hkl_checksum              54360