Crystal structure of dimethyl 7-(cyclohexylamino)2,3,4,5-tetrahydro- 1,3-dimethyl-2,4-dioxo-1H-pyrano[2,3-d]-pyrimidine-5,6-dicarboxylate, C~19~H~25~N~3~O~7~
Zonouzi, A.; Rahmani, H.; Samareh Afsari, H.; Saranjampour, P.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 559–560; doi:

data_8102084
_publ_section_title
;
Crystal structure of dimethyl 7-(cyclohexylamino)2,3,4,5-tetrahydro-
1,3-dimethyl-2,4-dioxo-1H-pyrano[2,3-d]-pyrimidine-5,6-dicarboxylate, 
C~19~H~25~N~3~O~7~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              559
_journal_page_last               560
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C19 H25 N3 O7'
_chemical_formula_sum            'C19 H25 N3 O7'
_chemical_formula_weight         407.42
_chemical_name_systematic
; 
dimethyl 7-(cyclohexylamino)2,3,4,5-tetrahydro-1,3-dimethyl-2,4-dioxo-
1H-pyrano[2,3-d]pyrimidine-5,6-dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.574(3)
_cell_angle_beta                 102.575(3)
_cell_angle_gamma                102.419(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3040(10)
_cell_length_b                   10.8443(12)
_cell_length_c                   11.0327(13)
_cell_measurement_reflns_used    1884
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      51.75
_cell_measurement_theta_min      4.57
_cell_volume                     972.16(19)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7743
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0070P)^2^+0.9500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                2250
_reflns_number_total             3762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1933.cff
_cod_data_source_block           zon7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8102084