<i>N</i>-Isopropyl-α-glucoheptonamide
Metta-Magaña, Alejandro J.; Tlahuext, Hugo; Reyes-Martínez, Reyna; Acta Crystallographica Section E 60 (2004) o1046–o1048; doi:10.1107/S1600536804011821

data_2203817
_publ_section_title
;
 <i>N</i>-Isopropyl-\a-glucoheptonamide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1046
_journal_page_last               o1048
_journal_paper_doi               10.1107/S1600536804011821
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H21 N O7'
_chemical_formula_moiety         'C10 H21 N O7'
_chemical_formula_sum            'C10 H21 N O7'
_chemical_formula_weight         267.28
_chemical_melting_point          534
_chemical_name_common            isopropylglucoheptonamide
_chemical_name_systematic        N-isopropyl-D-glycero-D-gulo-heptonamide
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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
_cell_angle_beta                 90.664(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.866(2)
_cell_length_b                   22.435(9)
_cell_length_c                   6.040(2)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.5
_cell_volume                     659.3(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 2000a)'
_computing_data_reduction        'SAINT (Bruker 2000b)'
_computing_molecular_graphics    'SHELXTL (Bruker 2000c)'
_computing_publication_material  'SHELXTL and enCIFer v1.1 (Allen et al. 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3915
_diffrn_reflns_theta_full        27.3
_diffrn_reflns_theta_max         27.3
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal prismatic'
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1504
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.044
_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^)+(0.0755P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.110
_refine_ls_wR_factor_ref         0.113
_reflns_number_gt                1361
_reflns_number_total             1504
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6166.cif
_cod_data_source_block           I
_cod_original_cell_volume        659.3(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2203817
_cod_database_fobs_code          2203817