The surprising pairing of 2-aminoimidazo[1,2-<i>a</i>][1,3,5]triazin-4-one, a component of an expanded DNA alphabet
Laos, Roberto; Lampropoulos, Christos; Benner, Steven A.; Acta Crystallographica Section C 75 (2019) 22–28; doi:10.1107/S2053229618016923

data_2021408
_publ_section_title
;
 The surprising pairing of
 2-aminoimidazo[1,2-<i>a</i>][1,3,5]triazin-4-one, a component of an
 expanded DNA alphabet
;
_journal_coeditor_code           YF3153
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              22
_journal_page_last               28
_journal_paper_doi               10.1107/S2053229618016923
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C5 H5 N5 O, H2 O'
_chemical_formula_moiety         'C5 H5 N5 O, H2 O'
_chemical_formula_sum            'C5 H7 N5 O2'
_chemical_formula_weight         169.16
_chemical_name_systematic
;
2-Aminoimidazo[1,2-<i>a</i>][1,3,5]triazin-4(3<i>H</i>)-one monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 101.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.357(13)
_cell_length_b                   3.712(3)
_cell_length_c                   22.723(19)
_cell_measurement_reflns_used    9591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.5465
_cell_volume                     1350.9(19)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b) and <i>ShelXle</i> (H\"ubschle <i>et
al.</i>,
2011)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33557
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.544
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       'very thin needle'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0742P)^2^+4.2384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                1086
_reflns_number_total             1397
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2021408.cif.'
_cod_database_code               2021408
_cod_database_fobs_code          2021408
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              12698
_shelx_res_checksum              79508