Methyl 3-[(1-adamantylcarbonyloxy)aminocarbonyl]propanoate
Liu, Joe; Clegg, Jack K.; Codd, Rachel; Acta Crystallographica Section E 65 (2009) o1742–o1743; doi:10.1107/S1600536809024210

data_2222552
_publ_section_title
;
 Methyl 3-[(1-adamantylcarbonyloxy)aminocarbonyl]propanoate
;
_journal_coeditor_code           BG2266
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1742
_journal_page_last               o1743
_journal_paper_doi               10.1107/S1600536809024210
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H23 N O5'
_chemical_formula_moiety         'C16 H23 N O5'
_chemical_formula_sum            'C16 H23 N O5'
_chemical_formula_weight         309.35
_chemical_name_systematic
;
Methyl 3-[(1-adamantylcarbonyloxy)aminocarbonyl]propanoate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7837(5)
_cell_length_b                   21.0715(7)
_cell_length_c                   9.5341(3)
_cell_measurement_reflns_used    3869
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.953
_cell_measurement_theta_min      2.826
_cell_volume                     3170.91(18)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2003)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997),
WinGX-32 (Farrugia, 1999),
POV-Ray (Cason, 2002) and
WebLab ViewerPro (Molecular Simulations, 2000)
;
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII-FR591'
_diffrn_measurement_method       \w+\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22952
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0599P)^2^+0.4178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                2890
_reflns_number_total             4586
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2266.cif
_cod_data_source_block           I
_cod_database_code               2222552
_cod_database_fobs_code          2222552