The Supramolecular Assemblies ofN-Phthalimide Protected (E)- and (Z)-4-Amino-2-butenyl 5-Substituted Pyrimidine Derivatives: From Dimers to Two-Dimensional and Three-Dimensional Networks
Cetina, Mario; Nagl, Ante; Krištafor, Vedran; Benci, Krešimir; Mintas, Mladen; Crystal Growth & Design 8 (2008) 2975–; doi:10.1021/cg800090n

data_4503588
_publ_section_title
;
 The Supramolecular Assemblies ofN-Phthalimide Protected (E)- and
 (Z)-4-Amino-2-butenyl 5-Substituted Pyrimidine Derivatives: From Dimers
 to Two-Dimensional and Three-Dimensional Networks
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2975
_journal_paper_doi               10.1021/cg800090n
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C16 H13 N3 O4'
_chemical_formula_sum            'C16 H13 N3 O4'
_chemical_formula_weight         311.29
_chemical_melting_point          474.5(15)
_chemical_name_systematic
;
(E)-1-[4-(N-Phthalimido)-2-butenyl]uracil
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.792(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1870(2)
_cell_length_b                   13.4049(3)
_cell_length_c                   10.6494(2)
_cell_measurement_reflns_used    6591
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.9554
_cell_measurement_theta_min      3.9959
_cell_volume                     1452.51(5)
_computing_cell_refinement       'CrysAlisCCD (Oxford, 2007)'
_computing_data_collection       'CrysAlisCCD (Oxford, 2007)'
_computing_data_reduction        'CrysAlisRED (Oxford, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2003) & MERCURY (Macrae, 2006)'
_computing_publication_material  'PLATON (Spek, 2003) & MERCURY (Macrae, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 Diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9066
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.83
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+0.1333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                2562
_reflns_number_total             3114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800090n-file002.cif
_cod_data_source_block           VKD3
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '473:476' was changed to '474.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom&difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4503588