1-(2,2-Dimethoxyethyl)-8-nitro-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>a</i>]pyridin-5-ol
Tian, Zhongzhen; Wang, Gaolei; Dong, Haijun; Acta Crystallographica Section E 66 (2010) o2451–; doi:10.1107/S1600536810033660

data_2227219
_publ_section_title
;
 1-(2,2-Dimethoxyethyl)-8-nitro-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>a</i>]pyridin-5-ol
;
_journal_coeditor_code           BT5332
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2451
_journal_paper_doi               10.1107/S1600536810033660
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H19 N3 O5'
_chemical_formula_moiety         'C11 H19 N3 O5'
_chemical_formula_sum            'C11 H19 N3 O5'
_chemical_formula_weight         273.29
_chemical_name_systematic
;
1-(2,2-Dimethoxyethyl)-8-nitro-1,2,3,5,6,7-
hexahydroimidazo[1,2-<i>a</i>]pyridin-5-ol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.124(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2337(6)
_cell_length_b                   9.0903(3)
_cell_length_c                   14.2618(7)
_cell_measurement_reflns_used    15115
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9221
_cell_measurement_theta_min      2.9482
_cell_volume                     1339.37(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37886
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.92941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+0.2341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                2100
_reflns_number_total             2723
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5332.cif
_cod_data_source_block           I
_cod_original_cell_volume        1339.36(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227219
_cod_database_fobs_code          2227219