Controlling ring-chain tautomerism through steric hindrance
García-Deibe, Ana M.; Portela-García, Cristina; Fondo, Matilde; Sanmartin, Jesus; RSC Adv.  (2015) –; doi:10.1039/C5RA10132H

data_7220926
_publ_section_title
;
 Controlling ring-chain tautomerism through steric hindrance
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA10132H
_journal_year                    2015
_chemical_formula_moiety         'C25 H28 N4 O3 S'
_chemical_formula_sum            'C25 H28 N4 O3 S'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-22 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                91.204(6)
_cell_angle_beta                 91.180(6)
_cell_angle_gamma                91.168(5)
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_cell_length_c                   12.7780(18)
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_cell_measurement_theta_min      2.331
_cell_volume                     1154.8(3)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-2008 (bural, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
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_diffrn_reflns_limit_l_max       16
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_diffrn_reflns_point_group_measured_fraction_full 0.975
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_diffrn_reflns_theta_max         25.345
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_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014 (Bruker, 2014)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.9486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra10132h2.cif
_cod_data_source_block           shelx
_cod_database_code               7220926
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-4
_shelx_res_checksum              29675