Methyl <i>N</i>-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]phenyl}carbamate
Yuan-Xiang Li; Dong-Ming Cheng; Acta Crystallographica Section E 63 (2007) o4857–o4857; doi:10.1107/S1600536807060394

data_2216570
_publ_section_title
;
 Methyl
 <i>N</i>-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]phenyl}carbamate
;
_journal_coeditor_code           HK2382
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4857
_journal_page_last               o4857
_journal_paper_doi               10.1107/S1600536807060394
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H16 N3 O5'
_chemical_formula_moiety         'C15 H16 N3 O5'
_chemical_formula_sum            'C15 H16 N3 O5'
_chemical_formula_weight         318.31
_chemical_name_systematic
;
Methyl N-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]phenyl}carbamate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                111.518(4)
_cell_angle_beta                 98.887(4)
_cell_angle_gamma                100.230(4)
_cell_formula_units_Z            2
_cell_length_a                   7.894(2)
_cell_length_b                   9.302(2)
_cell_length_c                   11.697(3)
_cell_measurement_reflns_used    1926
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.42
_cell_volume                     763.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 4K 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  0.0985
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8360
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3292
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0617P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                2064
_reflns_number_total             3292
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2382.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' P -1 '
_cod_database_code               2216570
_cod_database_fobs_code          2216570