Crystal structure of (<i>tert</i>-butylcarbamoyl)(4-chloro-2-oxo-2<i>H</i>-chromen-3-yl)methyl acetate
Moriguchi, Tetsuji; Jalli, Venkataprasad; Krishnamurthy, Suvratha; Tsuge, Akihiko; Yoja, Kenji; Acta Crystallographica Section E 71 (2015) o1002–; doi:10.1107/S2056989015021982

data_2241368
_publ_section_title
;
 Crystal structure of
 (<i>tert</i>-butylcarbamoyl)(4-chloro-2-oxo-2<i>H</i>-chromen-3-yl)methyl
 acetate
;
_journal_coeditor_code           ZS2353
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1002
_journal_paper_doi               10.1107/S2056989015021982
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H18 Cl N O5'
_chemical_formula_moiety         'C17 H18 Cl N O5'
_chemical_formula_sum            'C17 H18 Cl N O5'
_chemical_formula_weight         351.77
_chemical_name_systematic
;
(<i>tert</i>-Butylcarbamoyl)(4-chloro-2-oxo-2<i>H</i>-chromen-3-yl)methyl
acetate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.1-2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   29.831(2)
_cell_length_b                   29.831(2)
_cell_length_c                   9.7983(8)
_cell_measurement_reflns_used    24469
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.37
_cell_volume                     7551.2(9)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24469
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.305
_refine_ls_extinction_coef       0.00173(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0575P)^2^+6.6693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                2742
_reflns_number_total             2975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zs2353sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        7551.2(14)
_cod_database_code               2241368
_cod_database_fobs_code          2241368