Synthon preference in a hydrated β-resorcylic acid structure and its cocrystal with thymine
Sridhar, Balasubramanian; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615020628

data_2020286
_publ_section_title
;
 Synthon preference in a hydrated \b-resorcylic acid structure and its
 cocrystal with thymine
;
_journal_coeditor_code           CU3091
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615020628
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C7 H6 O4 , H2 O'
_chemical_formula_moiety         'C7 H6 O4, H2 O'
_chemical_formula_sum            'C7 H8 O5'
_chemical_formula_weight         172.13
_chemical_name_common
;
\b-Resorcylic acid monohydrate
;
_chemical_name_systematic
;
2,4-Dihydroxybenzoic acid monohydrate
;
_space_group_crystal_system      triclinic
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_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
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SHELXL2014 (Sheldrick, 2015)
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SHELXL2014 (Sheldrick, 2015)
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
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_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
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_diffrn_reflns_av_R_equivalents  0.0164
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_diffrn_reflns_limit_h_min       -5
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_min         1.811
_exptl_absorpt_coefficient_mu    0.130
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.140
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0687P)^2^+0.0752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
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_reflns_number_gt                1571
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cu3091sup1.cif
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_cod_database_code               2020286
_cod_database_fobs_code          2020286
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