(<i>E</i>)-<i>tert</i>-Butyl 2-(5-{[4-(dimethylamino)phenyl]diazenyl}-2,6-dioxo-1<i>H</i>-pyrimidin-3-yl)acetate dichloromethane monosolvate
Hudson, Robert H. E.; Moustafa, Mohamed E.; Boyle, Paul D.; Acta Crystallographica Section E 70 (2014) o556–o557; doi:10.1107/S1600536814007521

data_2239344
_publ_section_title
;
 (<i>E</i>)-<i>tert</i>-Butyl
 2-(5-{[4-(dimethylamino)phenyl]diazenyl}-2,6-dioxo-1<i>H</i>-pyrimidin-3-yl)acetate
 dichloromethane monosolvate
;
_journal_coeditor_code           ZP2013
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o556
_journal_page_last               o557
_journal_paper_doi               10.1107/S1600536814007521
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H23 N5 O4, C H2 Cl2'
_chemical_formula_moiety         'C18 H23 N5 O4, C H2 Cl2'
_chemical_formula_sum            'C19 H25 Cl2 N5 O4'
_chemical_formula_weight         458.34
_chemical_name_systematic
;(<i>E</i>)-<i>tert</i>-Butyl
2-(5-{[4-(dimethylamino)phenyl]diazenyl}-2,6-dioxo-1<i>H</i>-pyrimidin-3-yl)acetate dichloromethane monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 112.33(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.208(9)
_cell_length_b                   10.783(6)
_cell_length_c                   17.255(11)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.28
_cell_volume                     2273(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'NRCVAX (Gabe <i>et al.</i>, 1989)'
_computing_publication_material  'cif2tables.py (Boyle, 2008)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.616
_diffrn_reflns_theta_min         2.279
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+1.4761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                3567
_reflns_number_total             5944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zp2013sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2273(3)
_cod_database_code               2239344
_cod_database_fobs_code          2239344
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              41931
_shelx_res_checksum              31130
_shelxl_version_number           201.4