2-Bromomethyl-<i>N</i>-isopropyl-7,8-dimethoxy-1,2-dihydro-1,3-oxazolo[3,2-<i>a</i>]quinoline-4-carboxamide
Shishkina, Svetlana V.; Shishkin, Oleg V.; Ukrainets, Igor V.; Bereznyakova, Nataliya L.; Davidenko, Alexandra A.; Acta Crystallographica Section E 64 (2008) o1031–; doi:10.1107/S1600536808013378

data_2218456
_publ_section_title
2-Bromomethyl-<i>N</i>-isopropyl-7,8-dimethoxy-1,2-dihydro-1,3-oxazolo[3,2-<i>a</i>]quinoline-4-carboxamide
_journal_coeditor_code           KP2166
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1031
_journal_paper_doi               10.1107/S1600536808013378
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H21 Br N2 O5'
_chemical_formula_moiety         'C18 H21 Br N2 O5'
_chemical_formula_sum            'C18 H21 Br N2 O5'
_chemical_formula_weight         425.28
_chemical_name_systematic
;
2-Bromomethyl-<i>N</i>-isopropyl-7,8-dimethoxy-1,2-dihydro-1,3-
oxazolo[3,2-<i>a</i>]quinoline-4-carboxamide
;
_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           SHELXL-97
_cell_angle_alpha                86.90(2)
_cell_angle_beta                 80.90(2)
_cell_angle_gamma                80.04(2)
_cell_formula_units_Z            2
_cell_length_a                   8.736(2)
_cell_length_b                   9.968(2)
_cell_length_c                   10.588(3)
_cell_measurement_reflns_used    2385
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     896.3(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_computing_molecular_graphics    'XP (Siemens, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_av_sigmaI/netI    0.087
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6292
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.25
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.760
_refine_diff_density_min         -0.880
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.066
_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^)+(0.0978P)^2^+1.3451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.163
_refine_ls_wR_factor_ref         0.171
_reflns_number_gt                2701
_reflns_number_total             3105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2166.cif
_cod_data_source_block           I
_cod_original_cell_volume        896.4(4)
_cod_database_code               2218456
_cod_database_fobs_code          2218456