Crystal structure of glycidamide: the mutagenic and genotoxic metabolite of acrylamide
Hemgesberg, Melanie N.; Bonck, Thorsten; Merz, Karl-Heinz; Sun, Yu; Schrenk, Dieter; Acta Crystallographica Section E 72 (2016) 1179–1182; doi:10.1107/S2056989016010859

data_2241782
_publ_section_title
;
 Crystal structure of glycidamide: the mutagenic and genotoxic metabolite
 of acrylamide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1179
_journal_page_last               1182
_journal_paper_doi               10.1107/S2056989016010859
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C3 H5 N O2'
_chemical_formula_sum            'C3 H5 N O2'
_chemical_formula_weight         87.08
_chemical_name_common
;
Glycidamide
;
_chemical_name_systematic
;
Oxirane-2-carboxamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.651(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5186(7)
_cell_length_b                   5.1007(2)
_cell_length_c                   10.9250(5)
_cell_measurement_reflns_used    2255
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.5620
_cell_measurement_theta_min      5.9760
_cell_volume                     824.06(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1399
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Xcalibur (Sapphire3, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4485
_diffrn_reflns_theta_full        62.755
_diffrn_reflns_theta_max         62.755
_diffrn_reflns_theta_min         5.985
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       'transparent prism'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.159
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1310
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0458P)^2^+0.2380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                1207
_reflns_number_total             1310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5309sup1.cif
_cod_data_source_block           I
_cod_database_code               2241782
_cod_database_fobs_code          2241782
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.854
_shelx_hkl_checksum              79704
_shelx_res_checksum              95336