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#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551865.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1551865
loop_
_publ_author_name
'Portalone, Gustavo'
_publ_section_title
;
 6-Methyluracil: a redetermination of polymorph (II)
;
_journal_coeditor_code           RZ4031
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x190861
_journal_paper_doi               10.1107/S2414314619008617
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C5 H6 N2 O2'
_chemical_formula_moiety         'C5 H6 N2 O2'
_chemical_formula_sum            'C5 H6 N2 O2'
_chemical_formula_weight         126.12
_chemical_name_systematic
;
6-Methyluracil
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.95(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.572(3)
_cell_length_b                   3.9052(5)
_cell_length_c                   14.811(3)
_cell_measurement_reflns_used    2315
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.5514
_cell_measurement_theta_min      2.9395
_cell_volume                     1111.2(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
WinGX (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla et al.,  2005)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710689
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8110
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.489
_diffrn_reflns_theta_min         2.945
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       tablets
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0483
_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/[σ²(Fo²)+(0.0609P)²+0.4161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                1154
_reflns_number_total             1400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rz4031sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1111.2(4)
_cod_database_code               1551865
_cod_database_fobs_code          1551865
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
O O1 0.06097(6) 0.5147(3) -0.06247(9) 0.0486(4) Uani d 1
O O2 0.26885(6) 0.0108(3) 0.10454(9) 0.0468(3) Uani d 1
N N1 0.07366(7) 0.2401(3) 0.07840(9) 0.0380(3) Uani d 1
H H1 0.0293(10) 0.304(5) 0.0715(13) 0.049(5) Uiso d 1
C C2 0.09750(8) 0.3466(4) 0.00759(11) 0.0366(4) Uani d 1
N N3 0.16426(6) 0.2545(3) 0.02038(9) 0.0361(3) Uani d 1
H H3 0.1820(10) 0.333(5) -0.0258(15) 0.057(5) Uiso d 1
C C4 0.20846(7) 0.0710(4) 0.09840(11) 0.0357(4) Uani d 1
C C5 0.17907(7) -0.0298(4) 0.16844(11) 0.0372(4) Uani d 1
H H5 0.2066 -0.1641 0.2240 0.045 Uiso calc 1
C C6 0.11357(8) 0.0595(4) 0.15811(11) 0.0359(4) Uani d 1
C C7 0.08038(9) -0.0227(5) 0.23014(13) 0.0488(5) Uani d 1
H H7A 0.1100 -0.1790 0.2783 0.073 Uiso calc 1
H H7B 0.0354 -0.1289 0.1975 0.073 Uiso calc 1
H H7C 0.0742 0.1864 0.2615 0.073 Uiso calc 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C6 N1 C2 123.21(13)
C6 N1 H1 120.2(12)
C2 N1 H1 116.6(12)
O1 C2 N3 122.54(14)
O1 C2 N1 121.93(14)
N3 C2 N1 115.53(14)
C2 N3 C4 125.36(13)
C2 N3 H3 116.6(12)
C4 N3 H3 117.9(12)
O2 C4 N3 120.14(14)
O2 C4 C5 124.69(14)
N3 C4 C5 115.16(13)
C6 C5 C4 120.79(14)
C6 C5 H5 119.6
C5 C6 N1 119.92(14)
C5 C6 C7 123.91(15)
N1 C6 C7 116.16(13)
C6 C7 H7A 109.5
C6 C7 H7B 109.5
H7A C7 H7B 109.5
C6 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C2 1.2308(19)
O2 C4 1.2352(18)
N1 C6 1.368(2)
N1 C2 1.372(2)
N1 H1 0.91(2)
C2 N3 1.3657(19)
N3 C4 1.3872(19)
N3 H3 0.93(2)
C4 C5 1.430(2)
C5 C6 1.347(2)
C5 H5 0.9700
C6 C7 1.493(2)
C7 H7A 0.9701
C7 H7B 0.9701
C7 H7C 0.9701
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O1 5_565 0.91(2) 1.95(2) 2.8594(17) 174.0(16)
N3 H3 O2 7 0.93(2) 1.90(2) 2.8246(18) 171.5(18)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 N1 C2 O1 -178.53(14)
C6 N1 C2 N3 1.3(2)
O1 C2 N3 C4 178.78(14)
N1 C2 N3 C4 -1.0(2)
C2 N3 C4 O2 -177.57(14)
C2 N3 C4 C5 1.2(2)
O2 C4 C5 C6 177.08(14)
N3 C4 C5 C6 -1.6(2)
C4 C5 C6 N1 1.9(2)
C4 C5 C6 C7 -177.22(14)
C2 N1 C6 C5 -1.8(2)
C2 N1 C6 C7 177.42(14)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 12283
