Methyl 2-[(carbamoylamino)imino]-2-(3-{1-[(carbamoylamino)imino]-2-methoxy-2-oxoethyl}phenyl)acetate ethanol monosolvate monohydrate
Ismatov, Dilmurot; Azizov, Umarkhon; Ashurov, Jamshid; Talipov, Samat; Acta Crystallographica Section E 68 (2012) o464–; doi:10.1107/S1600536812001237

data_2233446
_publ_section_title
;
 Methyl
 2-[(carbamoylamino)imino]-2-(3-{1-[(carbamoylamino)imino]-2-methoxy-2-oxoethyl}phenyl)acetate
 ethanol monosolvate monohydrate
;
_journal_coeditor_code           FY2032
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o464
_journal_paper_doi               10.1107/S1600536812001237
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H16 N6 O6, C2 H6 O, H2 O'
_chemical_formula_moiety         'C14 H16 N6 O6, C2 H6 O, H2 O'
_chemical_formula_sum            'C16 H24 N6 O8'
_chemical_formula_weight         428.41
_chemical_name_systematic
;
Methyl 2-[(carbamoylamino)imino]-2-(3-{1-[(carbamoylamino)imino]-
2-methoxy-2-oxoethyl}phenyl)acetate ethanol monosolvate monohydrate
;
_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                 97.254(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5810(2)
_cell_length_b                   12.1216(3)
_cell_length_c                   23.0379(7)
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      75.7145
_cell_measurement_theta_min      3.6379
_cell_volume                     2100.10(10)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15863
_diffrn_reflns_theta_full        75.90
_diffrn_reflns_theta_max         75.90
_diffrn_reflns_theta_min         3.87
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSPACK in CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.183
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                2927
_reflns_number_total             4317
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fy2032.cif
_cod_data_source_block           I
_cod_original_cell_volume        2100.11(10)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2233446
_cod_database_fobs_code          2233446