The extensive solid-form landscape of sulfathiazole: geometrical similarity and interaction energies
Hughes, David S.; Bingham, Ann L.; Hursthouse, Michael B.; Threlfall, Terry L.; Bond, Andrew D.; CrystEngComm 24 (2022) 609–619; doi:10.1039/D1CE01516H

data_7244067
_publ_section_title
;
 The extensive solid-form landscape of sulfathiazole: geometrical
 similarity and interaction energies
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              609
_journal_page_last               619
_journal_paper_doi               10.1039/D1CE01516H
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C9 H9 N3 O2 S2, C4 H6 O2'
_chemical_formula_sum            'C13 H15 N3 O4 S2'
_chemical_formula_weight         341.40
_chemical_name_common            'Sulfathiazole, beta-butyrolactone solvate'
_chemical_name_systematic
'Sulfathiazole, 4-methyloxetan-2-one (1:1) solvate'
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_space_group_name_Hall           '-P 2yn'
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_audit_update_record
;
2021-11-08 deposited with the CCDC.	2021-12-10 downloaded from the CCDC.
;
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'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
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_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius KappaCCD'
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_diffrn_reflns_theta_min         3.018
_diffrn_source                   'Enraf Nonius FR591 rotating anode'
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4773
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_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0536P)^2^+1.0887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3274
_reflns_number_total             4773
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           14
_cod_depositor_comments
'Adding full bibliography for 7244056--7244077.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
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