Eight new crystal structures of 5-(hydroxymethyl)uracil, 5-carboxyuracil and 5-carboxy-2-thiouracil: insights into the hydrogen-bonded networks and the predominant conformations of the C5-bound residues
Seiler, Vanessa Kristina; Hützler, Wilhelm Maximilian; Bolte, Michael; Acta Crystallographica Section C 72 (2016) 379–388; doi:10.1107/S2053229616004861

data_2020465
_publ_section_title
;
 Eight new crystal structures of 5-(hydroxymethyl)uracil, 5-carboxyuracil
 and 5-carboxy-2-thiouracil: insights into the hydrogen-bonded networks
 and the predominant conformations of the C5-bound residues
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              379
_journal_page_last               388
_journal_paper_doi               10.1107/S2053229616004861
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C5 H6 N2 O3'
_chemical_formula_moiety         'C5 H6 N2 O3'
_chemical_formula_sum            'C5 H6 N2 O3'
_chemical_formula_weight         142.12
_chemical_name_systematic
;
5-(Hydroxymethyl)uracil
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                66.97(2)
_cell_angle_beta                 88.09(2)
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_cell_length_b                   7.663(2)
_cell_length_c                   8.325(3)
_cell_measurement_reflns_used    3734
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      4.19
_cell_volume                     285.7(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and XP in SHELXTL-Plus (Sheldrick,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
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;
SHELXL2014 (Sheldrick, 2015)
;
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
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_diffrn_reflns_limit_k_max       8
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_exptl_absorpt_coefficient_mu    0.139
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_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
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_refine_ls_R_factor_gt           0.0554
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0885P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2020465--2020472.cif.'
_cod_database_code               2020465
_cod_database_fobs_code          2020465
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