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_2020287
_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          'C5 H6 N2 O2 , C7 H6 O4 , H2 O'
_chemical_formula_moiety         'C5 H6 N2 O2, C7 H6 O4, H2 O'
_chemical_formula_sum            'C12 H14 N2 O7'
_chemical_formula_weight         298.25
_chemical_name_common
;
Thymine--\b-resorcylic acid--water (1/1/1)
;
_chemical_name_systematic
'5-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione--2,4-dihydroxybenzoic acid--water (1/1/1)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.534(2)
_cell_length_b                   6.5377(6)
_cell_length_c                   7.6136(7)
_cell_measurement_reflns_used    9090
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.68
_cell_volume                     1320.7(2)
_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)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14627
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         3.071
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.178
_refine_ls_abs_structure_details
;
Flack <i>x</i> parameter determined using 1341 quotients
[(I^+^) - (I^-^)]/[(I^+^) + (I^-^)] (Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0530P)^2^+0.1622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                3077
_reflns_number_total             3194
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cu3091sup1.cif
_cod_data_source_block           II
_cod_database_code               2020287
_cod_database_fobs_code          2020287
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              62270
_shelx_res_checksum              19055