#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/61/4116182.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4116182
loop_
_publ_author_name
'Masami Sakamoto'
'Norio Sekine'
'Hiroko Miyoshi'
'Takashi Mino'
'Tsutomu Fujita'
_publ_section_title
;
 Absolute Asymmetric Phthalide Synthesis via the Solid-State Photoreaction
 of N,N-Disubstituted 2-Benzoylbenzamides Involving a Radical Pair
 Intermediate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10210
_journal_page_last               10211
_journal_paper_doi               10.1021/ja001064c
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C21 H17 N O2'
_chemical_formula_weight         315.00
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.453(3)
_cell_length_b                   18.572(5)
_cell_length_c                   8.107(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298(2)
_cell_volume                     1724.4(8)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        'maXusBruker SAINTL'
_computing_molecular_graphics    maXus
_computing_publication_material  maXus
_computing_structure_refinement  maXus
_computing_structure_solution    maXus
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Mac Science MXC18'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1967
_diffrn_reflns_theta_max         53.89
_diffrn_reflns_theta_min         1
_exptl_absorpt_coefficient_mu    0.6217
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         837
_refine_ls_restrained_S_all      1.839
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.1692
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.044
_reflns_number_gt                837
_reflns_number_total             1628
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            ja001064c_2.cif
_cod_data_source_block           C~21~H~17~O~2~N
_cod_original_cell_volume        1724.5(8)
_cod_original_formula_sum        'C21 H17 O2 N'
_cod_database_code               4116182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 0.0435(2) 0.1342(1) 0.8329(3) 0.068(1)
O2 0.1775(2) 0.1767(1) 1.1415(3) 0.061(1)
N3 0.2674(2) 0.2405(1) 0.9407(3) 0.050(1)
C4 0.2014(3) 0.0560(2) 0.8814(4) 0.045(2)
C5 0.2343(3) 0.1782(2) 1.0137(4) 0.050(2)
C6 0.3183(3) 0.2452(2) 0.7785(4) 0.047(2)
C7 0.3968(3) 0.0948(2) 0.9522(5) 0.058(2)
C8 0.2784(3) 0.1096(2) 0.9391(4) 0.045(2)
C9 0.4237(3) 0.2802(2) 0.7597(5) 0.053(2)
C10 0.0749(3) 0.0728(2) 0.8595(4) 0.051(2)
C11 -0.0155(3) 0.0155(2) 0.8729(4) 0.054(2)
C12 0.2485(4) -0.0112(2) 0.8351(4) 0.061(2)
C13 0.2608(3) 0.2163(2) 0.6447(4) 0.055(2)
C14 0.3091(3) 0.2234(2) 0.4888(4) 0.066(2)
C15 0.4694(3) 0.2875(2) 0.6040(5) 0.066(2)
C16 -0.1190(3) 0.0249(2) 0.7857(5) 0.067(2)
C17 0.4403(3) 0.0279(2) 0.9064(5) 0.069(2)
C18 -0.0016(4) -0.0448(2) 0.9721(5) 0.071(2)
C19 0.4153(3) 0.2593(2) 0.4672(5) 0.064(2)
C20 0.3673(3) -0.0235(2) 0.8455(6) 0.072(2)
C21 0.2383(4) 0.3083(2) 1.0223(5) 0.077(2)
C22 -0.1961(4) -0.0841(3) 0.8974(7) 0.097(3)
C23 -0.0948(4) -0.0943(2) 0.9871(6) 0.088(3)
C24 -0.2078(3) -0.0249(2) 0.7959(6) 0.083(3)
H7 0.449(4) 0.131(2) 0.994(5) 0.05(5)
H9 0.465(4) 0.299(2) 0.853(5) 0.05(5)
H12 0.19703 -0.04842 0.79681 0.05000
H13 0.18787 0.19141 0.65803 0.05000
H14 0.26860 0.20334 0.39589 0.05000
H15 0.54170 0.31323 0.59317 0.05000
H16 -0.12800 0.06663 0.71703 0.05000
H17 0.52235 0.01878 0.91727 0.05000
H18 0.06960 -0.05426 1.03083 0.05000
H19 0.45093 0.26458 0.36068 0.05000
H20 0.39912 -0.06880 0.81033 0.05000
H21A 0.20532 0.29848 1.12880 0.05000
H21B 0.18282 0.33438 0.95670 0.05000
H21C 0.30792 0.33658 1.03510 0.05000
H22 -0.25854 -0.11853 0.90348 0.05000
H23 -0.08720 -0.13426 1.06134 0.05000
H24 -0.27799 -0.01747 0.73340 0.05000
