5-Amino-1-(2',3'-<i>O</i>-isopropylidene-<small>D</small>-ribityl)-1<i>H</i>-imidazole-4-carboxamide: a crystal structure with <i>Z</i>' = 4
Piccialli, Vincenzo; Borbone, Nicola; Oliviero, Giorgia; Piccialli, Gennaro; D'Errico, Stefano; Centore, Roberto; Acta Crystallographica Section E 73 (2017) 183–187; doi:10.1107/S2056989017000500

data_2242009
_publ_section_title
;
 5-Amino-1-(2',3'-<i>O</i>-isopropylidene-<small>D</small>-ribityl)-1<i>H</i>-imidazole-4-carboxamide:
 a crystal structure with <i>Z</i>' = 4
;
_journal_coeditor_code           SU5343
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              183
_journal_page_last               187
_journal_paper_doi               10.1107/S2056989017000500
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C12 H20 N4 O5'
_chemical_formula_moiety         'C12 H20 N4 O5'
_chemical_formula_sum            'C12 H20 N4 O5'
_chemical_formula_weight         300.32
_chemical_name_systematic
5-Amino-1-(2',3'-<i>O</i>-isopropylidene-<i>D</i>-ribityl)-1<i>H</i>-imidazole-4-carboxamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.67(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.627(4)
_cell_length_b                   18.929(4)
_cell_length_c                   13.085(3)
_cell_measurement_reflns_used    93
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.427
_cell_measurement_theta_min      2.732
_cell_volume                     2873.9(13)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)
;
_computing_data_collection
;
<i>COLLECT</i> (Nonius, 1999)
;
_computing_data_reduction
;
EvalCCD (Duisenberg <i>et al.</i>, 2003)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21683
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         3.120
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2001)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.236
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3518 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         11330
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0372P)^2^+0.3518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                9391
_reflns_number_total             11330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5343sup1.cif
_cod_data_source_block           I
_cod_database_code               2242009
_cod_database_fobs_code          2242009
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              58208
_shelx_res_checksum              42576