2,3-Bis(hydroxymethyl)-6-isopropylperhydro-2,3,4a,6,7a-pentaazacyclopenta[<i>cd</i>]indene-1,4-dione
Hai-Ling Xi; Meng Gao; Li-Ping Cao; Yi-Tao Li; Acta Crystallographica Section E 63 (2007) o400–o401; doi:10.1107/S1600536806054882

data_2211715
_publ_section_title
2,3-Bis(hydroxymethyl)-6-isopropylperhydro-2,3,4a,6,7a-pentaazacyclopenta[<i>cd</i>]indene-1,4-dione
_journal_coeditor_code           AT2193
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o400
_journal_page_last               o401
_journal_paper_doi               10.1107/S1600536806054882
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H19 N5 O4'
_chemical_formula_moiety         'C11 H19 N5 O4'
_chemical_formula_sum            'C11 H19 N5 O4'
_chemical_formula_weight         285.31
_chemical_name_systematic
;
2,3-Bis(hydroxymethyl)-6-(isopropyl)perhydro-2,3,4a,6,7a-
pentaazacyclopenta[cd]indene-1,4-dione
;
_space_group_IT_number           61
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_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.778(3)
_cell_length_b                   12.655(3)
_cell_length_c                   15.926(4)
_cell_measurement_reflns_used    1672
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      18.74
_cell_measurement_theta_min      2.56
_cell_volume                     2575.3(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_av_sigmaI/netI    0.1160
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1269
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_reflns_number_total             3154
_reflns_threshold_expression     I>2\s(I)
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_cod_original_cell_volume        2575.2(11)
_cod_database_code               2211715
_cod_database_fobs_code          2211715