Diethyl 6-(2-hydroxyethyl)-1,4-dioxo-2,2a,3,4,6,7-hexahydro-1<i>H</i>,5<i>H</i>-2,3,4a,6,7a-pentaazacyclopenta[<i>cd</i>]indene-2a,7b-dicarboxylate
Li, Yi-Tao; Li, Juan; Wen, Li-Li; Acta Crystallographica Section E 63 (2007) o287–o288; doi:10.1107/S1600536806053244

data_2211980
_publ_section_title
;Diethyl
 6-(2-hydroxyethyl)-1,4-dioxo-2,2a,3,4,6,7-hexahydro-1<i>H</i>,5<i>H</i>-2,3,4a,6,7a-pentaazacyclopenta[<i>cd</i>]indene-2a,7b-dicarboxylate
;
_journal_coeditor_code           XU2178
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o287
_journal_page_last               o288
_journal_paper_doi               10.1107/S1600536806053244
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H21 N5 O7'
_chemical_formula_moiety         'C14 H21 N5 O7'
_chemical_formula_sum            'C14 H21 N5 O7'
_chemical_formula_weight         371.36
_chemical_name_systematic
;
Diethyl 6-(2-hydroxyethyl)-1,4-dioxo-2,2a,3,4,6,7-hexahydro-1H,5H-
2,3,4a,6,7a-pentaazacyclopenta[cd]indene-2a,7b-dicarboxylate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 115.793(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.867(4)
_cell_length_b                   11.871(2)
_cell_length_c                   8.8912(17)
_cell_measurement_reflns_used    1526
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      2.8
_cell_volume                     1697.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART 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  0.073
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5110
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.56
_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     261
_refine_ls_number_reflns         1659
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.050
_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^)+(0.0939P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.115
_refine_ls_wR_factor_ref         0.152
_reflns_number_gt                1354
_reflns_number_total             1659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2178.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1698.0(6)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2211980
_cod_database_fobs_code          2211980