(+)-(4a<i>R</i>,9a<i>S</i>)-<i>O</i>-(4-Bromobenzoyl)-<i>N</i>-(3-methylanthracen-9-ylidene)hydroxylamine
Ohba, Shigeru; Ishida, Naoyuki; Kato, Dai-ichiro; Miyamoto, Kenji; Ohta, Hiromichi; Acta Crystallographica Section E 61 (2005) o1620–o1621; doi:10.1107/S1600536805013966

data_2205985
_publ_section_title
(+)-(4a<i>R</i>,9a<i>S</i>)-<i>O</i>-(4-Bromobenzoyl)-<i>N</i>-(3-methylanthracen-9-ylidene)hydroxylamine
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1620
_journal_page_last               o1621
_journal_paper_doi               10.1107/S1600536805013966
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H20 Br N O2'
_chemical_formula_moiety         'C22 H20 Br N O2'
_chemical_formula_sum            'C22 H20 Br N O2'
_chemical_formula_weight         410.31
_chemical_name_systematic
;
(+)-(4aR,9aS)-O-(4-Bromobenzoyl)-N-(3-methylanthracen-9-ylidene)hydroxylamine
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 97.67(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.536(2)
_cell_length_b                   19.225(5)
_cell_length_c                   9.500(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      10.0
_cell_volume                     1907.1(7)
_computing_cell_refinement
;
WinAFC Diffractometer Control Software
;
_computing_data_collection
;
WinAFC Diffractometer Control Software (Rigaku, 1999)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 2001)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1994) and DIRDIF94 (Beurskens <i>et
al.</i>, 1994)
;
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 25.0
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.098
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3670
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.43
_refine_ls_abs_structure_details '(Flack, 1983), no Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     459
_refine_ls_number_reflns         3466
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1051P)^2^+1.0533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2314
_reflns_number_gt                1224
_reflns_number_total             3466
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6073.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2205985