#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004275.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004275
loop_
_publ_author_name
'Bolte, M.'
_publ_section_title
;
 Structural Investigation of Dihydrooxazinones
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2587
_journal_page_last               2593
_journal_paper_doi               10.1107/S0108270195008961
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H31 Cl N2 O3'
_chemical_formula_weight         382.9
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2280(10)
_cell_length_b                   15.310(2)
_cell_length_c                   17.0270(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     2144.9(4)
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1983)'
_computing_structure_refinement
'modified version of SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Stoe-Siemens four-circle'
_diffrn_measurement_method       'ω/2θ profile-fitting (Clegg, 1981)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3475
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.20
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.361
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2176
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0005F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          2176
_reflns_number_total             2182
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ka1140.cif
_cod_data_source_block           4
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-03

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0005F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2144.9(7)
_cod_database_code               2004275
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) O .9256(3) .14990(10) .61430(10) .0480(10)
C(2) C .8720(5) .0900(2) .5636(2) .0430(10)
C(3) C .7884(5) .0091(2) .5965(2) .0380(10)
N(4) N .7249(4) .0169(2) .67600(10) .0400(10)
C(5) C .7891(5) .0737(2) .7199(2) .0410(10)
C(6) C .9184(5) .1377(2) .6992(2) .0480(10)
O(21) O .8943(4) .1017(2) .49480(10) .0650(10)
C(31) O .9238(5) -.0588(2) .5956(2) .0510(10)
O(51) O .7477(3) .0787(2) .79650(10) .0540(10)
C(52) C .6404(6) .0111(3) .8243(2) .066(2)
C(61) C .8983(7) .2295(2) .7338(2) .073(2)
C(62) C .7405(7) .2727(3) .7044(3) .094(2)
C(63) C 1.0452(8) .2847(3) .7170(3) .106(2)
C(1') C .6463(5) -.0210(2) .5415(2) .0410(10)
C(2') C .6170(5) -0.1188(2) .5495(2) .0420(10)
C(3') C .6612(5) -0.1726(2) .4869(2) .0520(10)
C(4') C .6541(6) -0.2619(2) .4943(2) .060(2)
C(5') C .6037(6) -0.2986(2) .5629(2) .0610(10)
C(6') C .5551(5) -0.2463(2) .6245(2) .0590(10)
C(7') C .5607(5) -0.1565(2) .6178(2) .0510(10)
N(1'') N .4911(4) .0302(2) .5542(2) .0440(10)
C(1'') C .5162(6) .1278(2) .5460(2) .060(2)
C(2'') C .3603(6) .1799(3) .5552(3) .086(2)
C(3'') C .3564(5) -.0022(2) .5020(2) .0600(10)
C(4'') C .3871(7) .0081(3) .4153(2) .084(2)
Hn H .4576 .0221 .6042 .035(7)
Cl Cl .28520(10) .01440(10) .70360(10) .0710(10)
H(6) H 1.0146 .1120 .7212 .057
H(31a) H .8888 -0.1113 .6214 .075
H(31b) H 1.0177 -0.0359 .6219 .075
H(31c) H .9508 -0.0716 .5420 .075
H(52a) H .6204 .0218 .8790 .099
H(52b) H .6843 -0.0466 .8178 .099
H(52c) H .5403 .0158 .7957 .099
H(61) H .8891 .2242 .7898 .087
H(62a) H .6452 .2387 .7155 .141
H(62b) H .7493 .2817 .6487 .141
H(62c) H .7326 .3282 .7304 .141
H(63a) H 1.0374 .3412 .7412 .159
H(63b) H 1.0647 .2916 .6617 .159
H(63c) H 1.1332 .2527 .7402 .159
H(1') H .6801 -0.0088 .4887 .049
H(3') H .6966 -0.1470 .4383 .063
H(4') H .6851 -0.2985 .4510 .072
H(5') H .6018 -0.3610 .5685 .073
H(6') H .5172 -0.2725 .6724 .071
H(7') H .5254 -0.1204 .6606 .061
H(1''a) H .5917 .1467 .5855 .072
H(1''b) H .5606 .1395 .4949 .072
H(2''a) H .3829 .2411 .5494 .128
H(2''b) H .3151 .1692 .6063 .128
H(2''c) H .2841 .1620 .5157 .128
H(3''a) H .3407 -0.0632 .5126 .072
H(3''b) H .2592 .0293 .5150 .072
H(4''a) H .2888 -0.0068 .3880 .126
H(4''b) H .4752 -0.0264 .3952 .126
H(4''c) H .4105 .0689 .4075 .126
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) C(2) C(3) 118.0(3) yes
C(2) C(3) N(4) 116.0(3) yes
C(3) N(4) C(5) 117.1(3) yes
N(4) C(5) C(6) 127.8(3) yes
O(1) C(6) C(5) 110.3(3) yes
C(2) O(1) C(6) 122.7(3) yes
O(1) C(2) O(21) 118.6(3) yes
C(3) C(2) O(21) 123.4(3) yes
N(4) C(5) O(51) 120.4(3) yes
C(6) C(5) O(51) 111.8(3) yes
C(5) O(51) C(52) 115.6(2) yes
N(4) C(3) C(31) 109.2(3) no
N(4) C(3) C(1') 108.2(3) no
C(5) C(6) C(61) 115.8(3) no
C(6) C(61) C(62) 111.1(4) no
C(3) C(1') C(2') 110.7(3) no
C(2') C(1') N(1'') 111.3(3) no
C(1') C(2') C(7') 122.7(3) no
C(2') C(3') C(4') 120.4(3) no
C(4') C(5') C(6') 120.1(3) no
C(2') C(7') C(6') 119.9(3) no
C(1') N(1'') C(3'') 111.5(3) no
N(1'') C(1'') C(2'') 113.1(3) no
C(2) C(3) C(31) 102.7(3) no
C(2) C(3) C(1') 110.8(3) no
C(31) C(3) C(1') 109.8(3) no
O(1) C(6) C(61) 105.5(2) no
C(6) C(61) C(63) 110.9(4) no
C(3) C(1') N(1'') 113.1(2) no
C(1') C(2') C(3') 118.1(3) no
C(3') C(2') C(7') 119.0(3) no
C(3') C(4') C(5') 120.1(4) no
C(5') C(6') C(7') 120.4(3) no
C(1') N(1'') C(1'') 112.5(3) no
C(1'') N(1'') C(3'') 111.8(3) no
N(1'') C(3'') C(4'') 114.9(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(2) 1.334(4) yes
C(2) C(3) 1.524(5) yes
C(3) N(4) 1.454(4) yes
N(4) C(5) 1.263(4) yes
C(5) C(6) 1.488(5) yes
O(1) C(6) 1.459(4) yes
C(2) O(21) 1.200(4) yes
C(5) O(51) 1.350(4) yes
O(51) C(52) 1.441(5) yes
C(3) C(1') 1.567(5) no
C(6) C(61) 1.533(5) no
C(61) C(62) 1.541(7) no
C(1') C(2') 1.523(4) no
C(2') C(3') 1.395(5) no
C(3') C(4') 1.374(5) no
C(5') C(6') 1.379(5) no
N(1'') C(1'') 1.515(4) no
C(1'') C(2'') 1.518(7) no
C(3) C(31) 1.524(5) no
C(61) C(63) 1.502(8) no
C(1') N(1'') 1.514(5) no
C(2') C(7') 1.379(4) no
C(4') C(5') 1.362(5) no
C(6') C(7') 1.380(5) no
N(1'') C(3'') 1.504(5) no
C(3'') C(4'') 1.507(5) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O(1) C(2) C(3) N(4) 20.3(5) yes
C(2) C(3) N(4) C(5) -24.0(4) yes
C(3) N(4) C(5) C(6) 3.2(5) yes
N(4) C(5) C(6) O(1) 20.5(5) yes
C(5) C(6) O(1) C(2) -23.6(4) yes
C(6) O(1) C(2) C(3) 4.8(5) yes
N(4) C(5) O(51) C(52) 5.6(5) yes
